• Title/Summary/Keyword: Material chemistry

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Hexaphenylbenzene $C_6(C_6H_5)_6$

  • Kim Young-Sang;Ko Jaejung;Kang Sang Ook;Han Won-Sik;Jeong Jae-Ho;Suh Il-Hwan
    • Korean Journal of Crystallography
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    • v.16 no.1
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    • pp.1-5
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    • 2005

  • The structure of the title compound has been determined by single-crystal X-ray diffraction work. The crystals are orthorhombic, space group $Pna2_1$ with a=11.095(3), b=21.834(7), c=12.574(4) $\AA$, and R1=0.0667. The average carbon bond length in aromaticity In the molecule is 1.386(1) $\AA$ and the average single bond length linking the central benEene ring and peripheral phenyl rings is 1.491(3) $\AA$. The average dihedral angle between the central benzene ring and each of six peripheral phenyl rings is $67.1(1)^{\circ}$ and the average dihedral angle between neighboring two phenyl rings is $55.0(1)^{\circ}$. Thus the molecule adopts a quasi-propeller configuration with approximate six-fold rotation symmetry.

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Three Kinds of Reflections with Phase Angle 0 or $\pi$ In Triclinic, Monoclinic and Orthorhombic Systems (Triclinic, Monoclinic 및 Orthorhombic Systems에서 Phase Angle 0 또는 $\pi$를 갖는 3종류의 Reflections)

  • Kim, Young-Sang;Jaejung Ko;Kang, Sang-Ook;Lee, Young-Joo;Eugene Kang;Shu, Il-Hwang
    • Korean Journal of Crystallography
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    • v.14 no.1
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    • pp.13-15
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    • 2003

  • For all primitive centric space groups in the triclinic, monoclinic and orthorhombic systems, either phase 0 or π can be allocated to three different kinds of reflections in order to specify the origin at one of the eight centers of symmetry. and the same holds for all primitive acentric space groups belonging to the point group 222. If these phased reflections are used as a basic set, more and more phased reflections with better accuracy could emerge in the process of direct methods.

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A Conformational Comparison of 1,2-Bis(phenylthio)-o-carborane, $C_{14}H_{20}B_{10}S_2$, by X-Ray Diffraction Method and Molecular Orbital Calculation

  • Song, Kyu-Ho;Ko, Jae-Jung;Kang, Sang-Ook;Han, Won-Sik;Kwon, Soon-Nam;Suh, Il-Hwan
    • Korean Journal of Crystallography
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    • v.19 no.1
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    • pp.1-6
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    • 2008

  • The reaction of dilithio-o-carborane with dipenyl disulfide produces a phenyl thiolated o-carborane and it has been confirmed that there is conformational similarity between the structure of the compound elucidated by X-ray crystallography and that calculated by ab initio and density functional theory.

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