Information card for entry 4107834

Structure parameters

• Formula: C37 H45.88 B22 Br12.12 Cl4 O4 S2
• Calculated formula: C37 H45.8806 B22 Br12.1194 Cl4 O4 S2
• Title of publication: Synthesis and Structure of a Hexacoordinate Carbon Compound
• Authors of publication: Torahiko Yamaguchi; Yohsuke Yamamoto; Daisuke Kinoshita; Kin-ya Akiba; Yun Zhang; Christopher A. Reed; Daisuke Hashizume; Fujiko Iwasaki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 6894 - 6895
• a: 14.1088 ± 0.0006 Å
• b: 17.7301 ± 0.0007 Å
• c: 27.1659 ± 0.0011 Å
• α: 90°
• β: 102.242 ± 0.001°
• γ: 90°
• Cell volume: 6641 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No