Information card for entry 4102715

Structure parameters

• Formula: C8 H16 B10 O
• Calculated formula: C8 H16 B10 O
• SMILES: O=C1[C@H]2[C]3456[C]789([C@@H](C1)C=C2)[BH]123[BH]3%104[BH]4%115[BH]567[BH]67%11[BH]%11%104[BH]423[BH]281[BH]956[BH]7%1142.O=C1[C@@H]2[C]3456[C]789([C@H](C1)C=C2)[BH]123[BH]3%104[BH]4%115[BH]567[BH]67%11[BH]%11%104[BH]423[BH]281[BH]956[BH]7%1142
• Title of publication: Insertion of Carboryne into Aromatic Rings: Formation of Cyclooctatetraenocarboranes
• Authors of publication: Sunewang R. Wang; Zaozao Qiu; Zuowei Xie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 9988 - 9989
• a: 32.546 ± 0.003 Å
• b: 6.9766 ± 0.0006 Å
• c: 11.6982 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2656.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1238
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.2239
• Weighted residual factors for all reflections included in the refinement: 0.2611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No