• Title/Summary/Keyword: crystallographic groups

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X-ray Analys is of the Thermotropic Liquid Crystalline Copolyester Poly(1 -phenylethylpphenylene-tere phthalate) (열방성 액정폴리에스터Poly(1-phenylethyl.p-phenyleneterephthalate)의 X-선 결정구조해석)

  • 홍성권
    • Korean Journal of Crystallography
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    • v.2 no.2
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    • pp.13-21
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    • 1991
  • X-ray methods have been used to determine the chain conformation and packing of the thermotropic liquid crystalline copolyester prepared from 50% tarephthaloyl chloride(TPA) and 50% (1-phenylethyl) hydroquinone(PEHQ). The x-ray patterns of annealed melt-spun fibers contain a series of annealed melt-Pointing to a well ordered crystalline structure, despite the random sense(2 or 3-) of the 1-phenylethyl substiuttion on the TPA-hydroquinone backbone. The crystalline fiber is monoclinic with space group P2l and the unit cell has dimensions 11=12.77 A, b=10.17 A (upique axis), c=12.58 h (fiber axis). and β=90.1° and contains TPA-PEHO units of to or chains. The random substitution of 1-phenylethyl groups was modelled by placing these groups at both the 2and 3 positions and giving each a weight of one-hal(. T he structure has been refined by linked a rom least square methods(LALS) against 16 observed and 21 unobserved reflections. and had a final R value of 0.20. Packing of the side chains is effected by staggering adjacent chains along the b axis by approximately c/2, so that the side chains are interleaved. The phenyl-COO and COO-phenyl torsion angles are -6.1 and 65.6, respectively, such that the main chain phenyls are mutually inclined at 59.5 (the ester groups are assumed to be planar). These torsion angles compare very well with those for the model compounds, notably phenylbenzoate, and can be used in future analyses of the structures of more complex random sequence copolyesters.

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Space Group $R\={3}c$ = $R\={3}2/c$(167) and the Crystal Structure of Tris(1,2,3,4-tetraphenylbuta-1,3-dienyl)cyclotriphosphazene (Space Group $R\={3}c$(167)과 Tris(1,2,3,4-tetraphenylbuta-1,3-dienyl)cyclotriphosphazene의 結晶構造)

  • Kim, Young-Sang;Ko, Jae-Jung;Kang, Sang-Ook;Lee, Young-Joo;Kang, Eu-Gene;Han, Won-Sik;Park, Young-Soo;Suh, Il-Hwan
    • Korean Journal of Crystallography
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    • v.15 no.1
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    • pp.9-17
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    • 2004
  • There are 25 space groups in the trigonal system. Eighteen out of them have a lattice letter P displaying only hexagonal axes, wherease the remaining seven rhombohedral space groups R3(146), $R\={3}$(148), R32(155), R3m(160), R3c(161), $R\={3}m$(166) and $R\={3}c$(167) are described with two corrdinate systems, first with hexagonal axes having three lattice points (0, 0, 0), (2/3, 1/3, 1/3), (1/3, 2/3, 2/3) and second with primitive rhombohedral axes. In this paper, the space group $R\={3}c$ is discussed and the crystal structure of a compound, tris(1,2,3,4-tetraphenylbuta-1,3-dienyl)cyclotriphosphazene, $C_{84}H_{60}N_3P_3$, belonging to the space group $R\={3}c$ is elucidated with both hexagonal and rhombohedral cells.

Absolute Configuration of Di-(2-Picolyl) sulfur Dichloro Zinc(II) with an Enantiomorphic Space Group $P4_12_12$ (Enantiomorphic 공간군 $P4_12_12$을 갖는 Di-(2-Picolyl) sulfur Dichloro Zinc(II)의 Absolute Configuration)

  • Choi Ki-Young;Lee Han-Hyoung;Kim Min-Hee;Whang Min-Ah;Kang Sang Ook;Son Ho-Jin;Son Ki-Chul;Han Won-Sik;Suh Il-Hwan
    • Korean Journal of Crystallography
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    • v.16 no.1
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    • pp.21-29
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    • 2005
  • The crystal structure of an enantiomeric compound di-(2-picolyl)sulfur dichloro zinc(II), $C_{12}H_{12}N_2SCl_2Zn$, could be elucidated with two space groups $P4_12_12\;and\;P4_32_12$. However, its absolute configuration with the space group $P4_12_12$ was confirmed by means of the effect of anomalous dispersion.

Structure and Heme-Independent Peroxidase Activity of a Fully-Coordinated Mononuclear Mn(II) Complex with a Schiff-Base Tripodal Ligand Containing Three Imidazole Groups

  • Sarkar, Shuranjan;Moon, Do-Hyun;Lah, Myoung-Soo;Lee, Hong-In
    • Bulletin of the Korean Chemical Society
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    • v.31 no.11
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    • pp.3173-3179
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    • 2010
  • New complex $[Mn(II)H_{1.5}L]_2[Mn(II)H_3L]_2(ClO_4)_5{\cdot}3H_2O$ (1), where $H_3L$ is tris {2-(4-imidazolyl)methyliminoethyl} amine (imtren), has been prepared by reacting manganese(II) perchlorate hexahydrate with the imtren ligand in methanol. X-ray crystallographic study revealed that the imtren ligand hexadentately binds to Mn(II) ion through the three Schiff-base imine N atoms and three imidazole N atoms with a distorted octahedral geometry, and the apical tertiary amine N atom of the ligand pseudo-coordinates to Mn(II), forming overall a pseudo-seven coordination environment. The hydrogen-bonds between imidazole and imidazolate of $[Mn(II)H_{1.5}L]^{0.5+}$ complex ions are extended to build a 2D puckered network with trigonal voids. $[Mn(II)H_3L]^{2+}$ complex ions constitutes another extended 2D puckered layer without hydrogen bonds. Two layers are wedged each other to constitute overall stack of the crystal. Peroxidase activity of complex 1 was examined by observing the oxidation of 2,2'-azinobis(3-ethylbenzothiazoline)-6-sulfonic acid (ABTS) with hydrogen peroxide in the presence of complex 1. Generation of $ABTS^{+{\cdot}}$ was observed by UV-vis and EPR spectroscopies, indicating that the complex 1, a fully-coordinated mononuclear Mn(II) complex with nitrogen-only ligand, has a heme-independent peroxidase activity.

Synthesis and Characterization of Two Different 1,3-Dithiole-2-thiones as the Precursors of TTF Donor Molecule (TTF 주게분자의 전구체로서 두 가지 다른 1,3-Dithiole-2-thione 화합물의 합성 및 특성화)

  • Kim, Young-Youn;Lee, Ha-Jin;Namgoong, Sung Keon;Hong, Jong-Ki;Noh, Dong-Youn
    • Journal of the Korean Chemical Society
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    • v.44 no.6
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    • pp.513-517
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    • 2000
  • As a precursor of tetrathiafulvalene (TTF) derivative, 5,6-dimethyl-1,3-dithiolo[4,5-b][1,4]dithiin-2-thione (compound 3) was synthesized by the unusual Lawesson's reaction. Depending upon the substituents such as dimethyl and diphenyl groups, two different products containing 1,4-dithiin and thiophene moieties, respectively, were obtained and characterized by $^{13}C$ NMR and high-resolution electron impact (HREI) mass spectroscopy. The formation of 3 was further characterized by X-ray structure analysis. Crystallographic data for 3: triclinic, space group P1, a=4.145(2)$\AA$, b=10.600(2)$\AA$, c=12.279(2)$\AA$, $\alpha$=71.440(10)$^{\circ}$, $\beta$=84.30(2)$^{\circ}$, $\gamma$=87.31(2)$^{\circ}$, Z=2 and R(wR$_2$)=0.0559(0.1416). The formation mechanism of two products was suggested and compared each other.

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Crystal Structure of Lithium Heptaborate, $Li_3B_7O_12$ ($Li_3B_7O_12$의 결정구조)

  • 박현민;조양구
    • Korean Journal of Crystallography
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    • v.9 no.1
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    • pp.15-20
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    • 1998
  • Single crystals of lithium heptaborate, Li3B7O12(M=288.49), have been grown and their structure was determined by the x-ray powder diffraction and the single crystal diffraction technique. It is found that the borate anion consists of two(B3O7)3- and (B3O8)5- groups a unit cell. The space group was determined to be P-1(Ci1) with a=6.500(3) Å, b=7.839(2) Å, c=8.512(1) Å, α=92.07(2)˚, β=104.97(2)˚, γ=99.35(3)˚, V=412.0(2) Å3, Z=2 Dx=2.32 g cm-3, MoKα, λ=0.71069 Å, μ=2.15cm-1, T=293K. The structure was refined to R=0.0339 and wR=0.0882 for 2296 unique reflections by the single crystal diffraction. By the x-ray powder diffraction, we could obtain the similar results.

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Crystal Structure of $KTiP_2O_7$ (의 결정구조)

  • 이건수;윤호섭
    • Korean Journal of Crystallography
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    • v.7 no.1
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    • pp.57-63
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    • 1996
  • The compound titanium (III) pyrophosphate, KTiP2O7 has been prepared and the crystal structure of the compound has been determined by the X-ray diffraction techniques. It crytallizes in the space group P21/a of the monoclinic system with four formula units in a cell of dimensions a=8.210(3), b=10.292(2), c=7.434(1)Å and β=106.71(2)°. The structure consists of the framework possessing corner-sharing octahedral TiO6 and pyrophosphate groups. As a result, a tunnel structure has been constructed and the K+ cations reside inside the tunnel. KTiP2O7 is isostructural with other trivalent metal pyrophosphates such as KAlP2O7 and RbTiP2O7 but the size difference of the alkali metals causes the variation in the structure. The classical charge balance of the compound can be described as [K+][Ti3+][P24O74-].

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Preliminary Study on the Crystal Structure of Cholesteryl Isopropyl Carbonate (Cholesteryl Isopropyl Carbonate의 결정구조에 관한 예비연구)

  • 박영자
    • Korean Journal of Crystallography
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    • v.7 no.2
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    • pp.126-132
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    • 1996
  • Cholesteryl isopropyl carbonate(C31O3H52) is orthorhombic, space group P212121, a=6.266(4), b=10.836(5), c=47.364(20)Å, Z=4, Dc=0.98 g/cm3 and Dm=1.01 g/cm3. The intensity data were collected on a Nonius CAD-4 diffractometer with a graphite-monochromatized MoKα radiation to a maximum 2θ value of 40°. The structure are solved by direct methods and refined by Fourier and full matrix least-squares methods. The present R factor was 0.22 for 1513 observed reflections. The further refinements are in progress. Compared with other cholesterol derivatives, the cholesteryl ring and tail region of the molecule are normal. The molecular long axes are parellel to the c-axis. There are close packings of cholesterol groups and loose packings of isopropyl carbonate chains forming monolayers.

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SURFACE CHARACTERISTICS AND BIOACTIVITY OF ANODICALLY OXIDIZED TITANIUM SURFACES (양극산화에 의한 티타늄 산화막의 표면 특성 및 생체 활성에 관한 연구)

  • Lee, Sang-Han;Cho, In-Ho
    • The Journal of Korean Academy of Prosthodontics
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    • v.45 no.1
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    • pp.85-97
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    • 2007
  • Statement of problem: Recently, anodic oxidation of cp-titanium is a popular method for treatment of titanium implant surfaces. It is a relatively easy process, and the thickness, structure, composition, and the microstructure of the oxide layer can be variably modified. Moreover the biological properties of the oxide layer can be controlled. Purpose: In this study, the roughness, microstructure, crystal structure of the variously treated groups (current, voltage, frequency, electrolyte, thermal treatment) were evaluated. And the specimens were soaked in simulated body fluid (SBF) to evaluate the effects of the surface characteristics and the oxide layers on the bioactivity of the specimens which were directly related to bone formation and integration. Materials and methods: Surface treatments consisted of either anodization or anodization followed thermal treatment. Specimens were divided into seven groups, depending on their anodizing treatment conditions: constant current mode (350V for group 2), constant voltage mode (155V for group 3), 60 Hz pulse series (230V for group 4, 300V for group 5), and 1000 Hz pulse series (400V for group 6, 460V for group 7). Non-treated native surfaces were used as controls (group 1). In addition, for the purpose of evaluating the effects of thermal treatment, each group was heat treated by elevating the temperature by $5^{\circ}C$ per minute until $600^{\circ}C$ for 1 hour, and then bench cured. Using scanning electron microscope (SEM), porous oxide layers were observed on treated surfaces. The crystal structures and phases of titania were identified by thin-film x-ray diffractmeter (TF-XRD). Atomic force microscope (AFM) was used for roughness measurement (Sa, Sq). To evaluate bioactivity of modified titanium surfaces, each group was soaked in SBF for 168 hours (1 week), and then changed surface characteristics were analyzed by SEM and TF-XRD. Results: On basis of our findings, we concluded the following results. 1. Most groups showed morphologically porous structures. Except group 2, all groups showed fine to coarse convex structures, and the groups with superior quantity of oxide products showed superior morphology. 2. As a result of combined anodization and thermal treatment, there were no effects on composition of crystalline structure. But, heat treatment influenced the quantity of formation of the oxide products (rutile / anatase). 3. Roughness decreased in the order of groups 7,5,2,3,6,4,1 and there was statistical difference between group 7 and the others (p<0.05), but group 7 did not show any bioactivity within a week. 4. In groups that implanted ions (Ca/P) on the oxide layer through current and voltage control, showed superior morphology, and oxide products, but did not express any bioactivity within a week. 5. In group 3, the oxide layer was uniformly organized with rutile, with almost no titanium peak. And there were abnormally more [101] orientations of rutile crystalline structure, and bonelike apatite formation could be seen around these crystalline structures. Conclusion: As a result of control of various factors in anodization (current, voltage, frequency, electrolytes, thermal treatment), the surface morphology, micro-porosity, the 2nd phase formation, crystalline structure, thickness of the oxide layer could be modified. And even more, the bioactivity of the specimens in vitro could be induced. Thus anodic oxidation can be considered as an excellent surface treatment method that will able to not only control the physical properties but enhance the biological characteristics of the oxide layer. Furthermore, it is recommended in near future animal research to prove these results.

In Silico Analysis and Molecular Docking Comparison of Mosquito Oviposition Pheromone and Beta-asarone on the Mosquito Odorant Binding Protein-1 (In Silico 분자결합 분석방법을 활용한 MOP와 베타아사론의 열대집모기 후각단백질 활성 부위에 대한 결합 친화도 비교 분석)

  • Kim, Dong-Chan
    • Journal of Life Science
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    • v.28 no.2
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    • pp.195-200
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    • 2018
  • Beta-asarone is the well-known active ingredient of Rhizoma acori graminei. In this study, we investigated and compared the binding affinity of mosquito oviposition pheromone (MOP; (5R,6S)-6-acetoxy-5-hexadecanolide) and beta-asarone on the A domain of the mosquito odorant binding protein 1 (CquiOBP1) by in silico computational docking studies. The three-dimensional crystallographic structure of CquiOBP1 was obtained from the PDB database (PDB ID: 3OGN). In silico computational auto-docking analysis was performed using PyRx, Autodock Vina, Discovery Studio Version 4.5, and the NX-QuickPharm option based on scoring functions. The beta-asarone showed optimum binding affinity (docking energy) with CquiOBP1 as -6.40 kcal/mol as compared to the MOP (-6.00 kcal/mol). Among the interacting amino acids (LEU76, LEU80, ALA88, MET89, HIS111, TRP114, and TYR122), tryptophan 114 in the CquiOBP1 active site significantly interacted with both MOP and beta-asarone. Amino acids substitution (mutation) from non-polar groups to the polar (or charged) groups of the CquiOBP1 dramatically changed the X, Y, Z grid position and binding affinity of both ligands. These results significantly indicated that beta-asarone could be a more potent ligand to the CquiOBP1 than MOP. Therefore, the extract of Rhizoma acori graminei or beta-asarone can be applied to the fields of insecticidal and repellant biomaterial development.