Information card for entry 4078121

Structure parameters

• Formula: C16 H20 B10
• Calculated formula: C16 H20 B10
• SMILES: [C]12345[C]678([C@@H]9C=C[C@H]1c1cc%10ccccc%10cc91)[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]1c1cc%10ccccc%10cc91)[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: Reaction of Carboryne with Alkylbenzenes
• Authors of publication: Wang, Sunewang Rixin; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3316
• a: 8.7491 ± 0.0007 Å
• b: 11.0052 ± 0.0009 Å
• c: 18.6504 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1795.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1002
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No