• Title/Summary/Keyword: Dihedral angle

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Hydrated Form of 4-N,N-Dimethylamino-4'-N'-Methyl-Stilbazolium Tosylate, $C_{16}H_{19}N_2(C_7H_7SO_3{\cdot}H_2O)$ (4-N,N-Dimethylamino-4'-N'- Mothy1-stilbazolium tosylate의 수화물)

  • Hong Hyung-Ki;Yoon Choon Sup;Suh Il-Hwan;Lee Jin-Ho;Choi Sung-San;Oh Mi-Ran;Marder Seth R.
    • Korean Journal of Crystallography
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    • v.8 no.1
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    • pp.1-5
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    • 1997
  • The crystal structure of the title compound consists of discrete 4-N,N-dimethylamino-4'-N'-methyl-stilbazolium, $C_{16}H_{19}N_2$, and tosylate, $C_7H_7SO_3$, dimer. The 4-N,N-dimethylamino-4'-N'-methyl-stilbazolium molecule has a trans conformation at the central C=C double bond: the dihedral angle between the phenyl and the pyridyl rings is $5.7(2)^{\circ}$ and the whole molecule is planar within $0.138(8){\AA}$. Tosylate molecules display hydrogen-bonded dimers with the O-H...O distances of 2.855(9) and $2.899(8){\AA}$, respectively. The shortest intermolecular contact is the distance $3.10(1){\AA}$ between O(3) and C(16).

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The Crystal and Molecular Structure of P-toluenesulfonanilide, $C_{13}H_{13}NO_2S$ (P-toluenesulfonanilide, $C_{13}H_{13}NO_2S$의 결정 및 분자구조)

  • 박권일;조성일
    • Korean Journal of Crystallography
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    • v.6 no.1
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    • pp.43-48
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    • 1995
  • The crystal structure of P-toluenesulfonanilide, C13H13NO2S is monoclinic, space group P21/c, a=8.777(1)Å, b=9.784(2)Å, c=15.139(2)Å, β=99.00(1)°, Z=4, V=1284.0(6)Å3, Dc=1.28g/cm33, λ(Mo-Kα)=0.71069Å, μ=2.3cm-1, F(000)=520, Temperature : 293±3K, R=0.038 for 711 Fo<3.0σ unique observed reflection. The structure was determuned by direct method and refined by full-matrix least squares refinement. Two benzene rings have the dihedral angle of 68.4°. Moleculs are accumulated according to the c axis with two fold screw and contacted by van der Walls force.

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Solution Dynamics and Crystal Structure of $CpMoOs_{3}(CO)_{10}(\mu-H)_{2}[\mu_{3}-\eta^{2}-C(O)CH_{2}Tol]$

  • Joon T. Park;Jeong-Ju Cho;Kang-Moon Chun;Sock-Sung Yun;Kim SangSoo
    • Bulletin of the Korean Chemical Society
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    • v.14 no.1
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    • pp.137-143
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    • 1993
  • The tetranuclear heterometallic complex CpMo$Os_3(CO)_{10}({\mu]-H)2[{\mu}3-{\eta}^2-C(O)CH_2Tol]\;(1,\;Cp={\eta}^5-C_5H_5,\;Tol=p-C_6H_4Me)$ has been examined by variable-temperature $^{13}$C-NMR spectroscopy and by a full three-dimensional X-ray structual analysis. Complex 1 crystallizes in the orthorhombic space group Pna2$_1$ with a = 12.960(1) ${\AA}$, b = 11.255(l) ${\AA}$, c = 38.569(10)${\AA}$, V = 5626(2) ${\AA}^3$ and ${\rho}$(calcd) = 2.71 gcm$^{-3}$ for Z = 8 and molecular weight 1146.9. Diffraction data were collectedon a CAD4 diffractometer, and the structure was refined to $R_F$ = 9.7% and $R_{W^F}$ = 9.9% for 2530 data (MoK${\alpha}$ radiation). There are two essentially equivalent molecules in the crystallographic asymmetric unit. The tetranuclear molecule contains a triangulated rhomboidal arrangement of metal atoms with Os(2) and Mo at the two bridgehead positions. The metal framework is planar; the dihedral angle between Os(l)-Os(2)-Mo and Os(3)-Os(2)-Mo planes is 180$^{\circ}$. A triply bridging (${\mu}_3,\;{\eta}^2$) acyl ligand lies above the Os(l)-Os(2)-Mo plane; the oxygen atom spans the two bridgehead positions, while the carbon atom spans one bridgehead position and an acute apical position. The molecular architecture is completed by an ${\eta}^5$-cyclopentadienyl ligand and a semi-triply bridging carbonyl ligand on the molybdenum atom, and nine terminal carbonyl ligands-four on Os(3), three on Os(l), and two on Os(2). The two hydride ligands are inferred to occupy the Os(l)-Os(2) and Mo-Os(3) edges from structural and NMR data.

Direct Synthesis and Structure of $\eta^4$-1-Functionally Substituted 2,3,4,5-Tetraphenyl-1-Silacyclopenta-2,4-diene Complexes of Irontricarbonyl

  • Joo, Qan-Chul;Sohn, Hong-Lae;Hong, Jang-Hwan;Kong, Young-Kun;Singh, P.
    • Bulletin of the Korean Chemical Society
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    • v.10 no.2
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    • pp.191-196
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    • 1989
  • We obtained the new complexes, $Fe{\eta}^4-R,R'-TPSCp](CO)_3$(R,R'-TPSCp = 1,1-disubstituted 2,3,4,5-Tetraphenyl-1-Silacyclopenta-2,4-diene; R = Ph, R' = Cl, R = R' = Cl) from the reaction of the corresponding R,R'-TPSCp with ironpentacarbonyl under reflux in toluene. Also, the analogous complexes with R = R' = Me and R = Me, R' = Cl were obtained in an identical manner. We have determined the crystal structure of $Fe[Ph(Cl)-TPSCp](CO_)3$ by using Mo ka, ${\lambda}$ = 0.71069${\AA}$, where the unit cell was found to be monoclinic with a = 9.042 (6)${\AA}$, b = 19.870 (9)${\AA}$, c = 17.426 (9)${\AA}$ and ${\beta}$ = 96.28(4)$^{\circ}$. The butadiene moiety of TPSCp ring is planar and the dihedral angle of the butadiene plane and C4-Si-C25 plane was opened up to 41.8$^{\circ}$. The C-C distances in the butadiene moiety were found to be 1.4346, 1.462, and 1.440 ${\AA}$, respectively. It may be said that the four ${\pi}$-electrons are delocalized over the four carbons in five membered ring through coordination with ironcarbonyl. In this complex Fe is either in distorted tetrahedron environment with the centroid of the four C-atom butadiene moiety and three carbons of the three carbonyls or in distorted square-pyramidal environment with two midpoints of double bonds of the butadiene moiety and two carbons of carbonyl defining the base of the pyramid and the carbon of remaining carbonyl the apex.

Aerodynamic Analysis, Required Power and Weight Estimation of a Compound (Tilt rotor + Lift + Cruise) Type eVTOL for Urban Air Mobility using Reverse Engineering Techniques (역설계 기법을 사용한 도심항공 모빌리티용 복합형(틸트로터 + 양력 + 순항) eVTOL의 공력 해석, 요구 동력 및 중량 예측)

  • Kim, Dong-Hee;Lee, Joon-Hee;Hwang, Ho-Yon
    • Journal of Advanced Navigation Technology
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    • v.25 no.1
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    • pp.17-28
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    • 2021
  • Recently, eVTOL, the next-generation of eco-friendly transportation, has been in the spotlight due to global warming along with traffic jams in large cities of many countries. This study benchmark the external features of Hyundai Motors S-A1, a compound eVTOL combined fixed and tilt rotors among many types of eVTOLs, to create the basic configuration using reverse design techniques. Basic configurations were created using CATIA and aerodynamic analyses were performed using the aircraft design and aerodynamic analysis programs, OpenVSP, XFLR5, and the aircraft wetted area, drag, and lift were calculated after selecting the airfoil, incidence angle, and dihedral and anhedral angles through trade study. Also, required powers were estimated for completing the given mission profile and components weight and the total weight were predicted using the estimation formula and data survey.

Preventing Plasma Degradation of Plasma Resistant Ceramics via Surface Polishing (내플라즈마성 세라믹의 표면연마를 통한 플라즈마 열화방지)

  • Jae Ho Choi;Young Min Byun;Hyeong Jun Kim
    • Journal of the Semiconductor & Display Technology
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    • v.22 no.3
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    • pp.130-135
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    • 2023
  • Plasma-resistant ceramic (PRC) is a material used to prevent internal damage in plasma processing equipment for semiconductors and displays. The challenge is to suppress particles falling off from damaged surfaces and increase retention time in order to improve productivity and introduce the latest miniaturization process. Here, we confirmed the effect of suppressing plasma deterioration and reducing the etch rate through surface treatment of existing PRC with an initial illumination level of 200 nm. In particular, quartz glass showed a decrease in etch rate of up to 10%. Furthermore, it is believed that micro-scale secondary particles formed on the microstructure of each material grow as crystals during the fluoridation process. This is a factor that can act as a killer defect when dropped, and is an essential consideration when analyzing plasma resistance. The plasma etching suppression effect of the initial illumination is thought to be due to partial over etching at the dihedral angle of the material due to the sputtering of re-emission of Ar+-based cations. This means that plasma damage due to densification can also be interpreted in existing PRC studies. The research results are significant in that they present surface treatment conditions that can be directly applied to existing PRC for mass production and a new perspective to analyze plasma resistance in addition to simple etching rates.

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Crystal Structure of Bithional Sulfoxide, $C_{12}H_6Cl_4O_3S$ (비치오놀 설폭사이드, C12H6Cl4O3S의 결정구조)

  • Sin, Hyeon So;Song, Hyeon
    • Journal of the Korean Chemical Society
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    • v.38 no.4
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    • pp.283-287
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    • 1994
  • The crystal stucture of bithional surfoxide, $C_{12}H_6Cl_4O_3S$, has been determined from 2295 independent reflections collected on an automated CAD-4 diffractometer with a graphite-monochromated $Mo-K\alpha$ radiation. The crystal belongs to the monoclinic, space group P2$_1$/n, with a unit cell dimensions a = 12.448(4), b = 9.740(1), c = $11.815(2)\AA$, $\beta$ = $100.06^{\circ}$, $\mu$ = 9.02 cm$^{-1}$, Dm = 1.76 g/cm$^3$, Dc = 1.75 g/cm$^3$, F(000) = 744, and Z = 4. The structure was solved by the direct method and refined by the least-squares method. The final R values was 0.037 for 2295 independent reflections. Overall conformation of the molecule is folded with respect to central surfur atom. Comparing with the molecular conformation of bithional, one of phenyl rings was swinged with about $180^{\circ}.$ This conformational change in the molecule results in the existance of intramolecular-hydrogen bond of S-O(3)---H-O(1) type and its steric hindrance between this moiety and the other phenyl ring. The two best planes of the phenyl rings have a maximum deviation of 0.009 $\AA$ for C(1) atom. The dihedral angle between two phenyl rings is $99.22^{\circ}.$ In the crystal structure, the molecules are packed with intermolecular-hydrogen bond of O(3)---H-O(2).

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The Crystal Structure of Bis(1,2-diaminopropane)palladium(Ⅱ) Bis(oxalato)palladate(Ⅱ) (Bis(1,2-diaminopropane)palladium(Ⅱ) Bis(oxalato)palladate(Ⅱ)의 결정구조)

  • Kim Sei Hwan;NagGung Hae;Jeon, Ho Jung
    • Journal of the Korean Chemical Society
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    • v.37 no.6
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    • pp.599-603
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    • 1993
  • Crystal structure of bis(1,2-diaminopropane)palladium(II) bis(oxalato)palladate(II) has been determined by X-ray crystallography. Crystal data: $Pd_2C_{10}H_{10}N_{4}O_{8}$, $M_W$ = 573.09, orthorhombic, space group $P_{ccn}$ (No = 56), a = 16.178(5), b = 16.381(6), c = 6.685(2)$\{AA}$, V = 1771.6 $\{AA}^3$, $M_W$W = 573.09, $D_c$ = 2.014 g${\cdot}c\;m^{-3}$, Z = 4, T = 294K, F(000) = 1056.0 and $\mu$ = 20.466 c$m^{-1}$. The intensity data were collected with $Mo-K\alpha$ radiation (${\lambda}$ = 0.7107 $\AA)$ on an automatic four-circle diffractometer with a graphite monochromater. The structure was solved by Patterson method and refined by full matrix least-squares methods using Pivot weights. The final R and S values were R = 0.065, $R_W = 0.059, R_{all}$ = 0.065 and S = 4.315 for 605 observed reflections. Both cation and anion complexes are essentially planar and have dihedral angle of $18(l)^{\circ}$ between thier planes. In the crystal structure, they do not have the Magnus's salt type mixed stacks; instead, the complex anions form regular stacks along the c-axis with the M-M bond length of $3.343(5)\AA$ and their stacks are surrounded by the complex cations through hydrogen bonds with the nitrogen-oxygen distances of 2.94(3) and $3.31(4)\AA.$

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The Solvent-Independent Structure of 6-(2-pyridyl)-3, 5-hexadiyn-1-ol (6-(2-pyridyl)-3, 5-hexadiyn-1-ol의 용매 비의존 분자구조)

  • 서일환;이진호
    • Korean Journal of Crystallography
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    • v.6 no.1
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    • pp.36-42
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    • 1995
  • Two types of single crystals of the title compound [6-(2-pyridyl)-3, 5-hexadiyn-ol, PyHxD] were obtained by solution of n-hexane/CH2C12 and n-hexane/Et2O, and their molecular conformations are proved identical in spite of different of space groups; C22H18N2O2 (I), Mr=343.70, Monoclinic, Pa, a=14.595(2), b=5.413(2), c=12.218(2)Å, β=96.86(1)°, V=958.3Å3, Z=2, Dx=1.19 Mgm-3, λ(MoKα)=0.71069Å, μ=0.072mm-1, F(000)=360.0, T=292K, R=0.104 for 756 unique observed reflections. An asymmetric unit contains a dimer connected by two N-H…O intermolecular hydrogen bonds. C11H9NO (II), Mr=171.85, Monoclinic, P21/a, a=14.611(2), b=5.423(6), c=12.191(2)Å, β=96.89(1)°, V=959.0Å3, Z=4, Dx=1.19 Mgm-3, λ(MoKα)=0.71069Å, μ=0.072mm-1, F(000)=360.0, T=293K, R=0.066 for 824 unique observed reflection. The structural asymmetric unit contains a molecule, but two N-H…O hydrogen bonds related by controsymmetry make the molecules form a dimer. In both structure, the dihedral angle between the planar pyridyl ring and the plane defined by C(10)-C(11)-O connected by linear diyne chain is approximately normal, and the molecules are stacked along b-axis with the unit repeat of b-axis.

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