Information card for entry 4102716

Structure parameters

• Formula: C9 H18 B10 O
• Calculated formula: C9 H18 B10 O
• SMILES: O=C1C(=C[C@@H]2[C]3456[C]789([C@@H]2C1)[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)C.O=C1C(=C[C@H]2[C]3456[C]789([C@H]2C1)[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)C
• 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: 18.488 ± 0.002 Å
• b: 6.9305 ± 0.0007 Å
• c: 22.339 ± 0.003 Å
• α: 90°
• β: 91.126 ± 0.002°
• γ: 90°
• Cell volume: 2861.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0933
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.2574
• Weighted residual factors for all reflections included in the refinement: 0.265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No