Information card for entry 4107833

Structure parameters

• Common name: allene
• Formula: C31 H24 O4 S2
• Calculated formula: C31 H24 O4 S2
• SMILES: c1(cccc2c1C(=C=C1c3c(cccc3OC)Sc3cccc(c13)OC)c1c(cccc1OC)S2)OC
• 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: 10.972 ± 0.002 Å
• b: 12.222 ± 0.002 Å
• c: 19.955 ± 0.004 Å
• α: 90°
• β: 98.005 ± 0.001°
• γ: 90°
• Cell volume: 2649.9 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.2448
• Weighted residual factors for all reflections included in the refinement: 0.2643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No