Information card for entry 4102711

Structure parameters

• Formula: C10 H20 B10 O
• Calculated formula: C10 H20 B10 O
• SMILES: O(C1=CC=C(C=C[C]2345[C]6781[BH]192[BH]2%106[BH]6%117[BH]738[BH]38%11[BH]%11%106[BH]692[BH]241[BH]573[BH]8%1162)C)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: 6.9769 ± 0.0002 Å
• b: 12.9283 ± 0.0004 Å
• c: 17.4054 ± 0.0005 Å
• α: 90°
• β: 94.134 ± 0.001°
• γ: 90°
• Cell volume: 1565.87 ± 0.08 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No