Information card for entry 4102709

Structure parameters

• Formula: C9 H18 B10 O
• Calculated formula: C9 H18 B10 O
• SMILES: O(C1=CC=C[C]2345[C]678(C=C1)[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
• 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: 7.794 ± 0.003 Å
• b: 21.889 ± 0.007 Å
• c: 8.579 ± 0.003 Å
• α: 90°
• β: 92.618 ± 0.006°
• γ: 90°
• Cell volume: 1462.1 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0824
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.1903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No