Information card for entry 4102713

Structure parameters

• Formula: C9 H18 B10
• Calculated formula: C9 H18 B10
• SMILES: [C]12345[C]678([C@H]9C(=C[C@@H]1C=C9)C)[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132.[C]12345[C]678([C@@H]9C(=C[C@H]1C=C9)C)[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132
• 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: 9.776 ± 0.002 Å
• b: 12.704 ± 0.003 Å
• c: 21.986 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2730.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No