Information card for entry 4023856

Structure parameters

• Formula: C9 H17 B10 N O
• Calculated formula: C9 H17 B10 N O
• SMILES: [C]1234([C]567(C)[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)C(=O)c1ccccn1
• Title of publication: Cooperative Effect of Carborane and Pyridine in the Reaction of Carboranyl Alcohols with Thionyl Chloride: Halogenation versus Oxidation
• Authors of publication: Vincent Terrasson; José G. Planas; Damien Prim; Clara Viñas; Francesc Teixidor; Mark E. Light; Michael B. Hursthouse
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 9140 - 9143
• a: 9.6062 ± 0.0002 Å
• b: 9.7769 ± 0.0003 Å
• c: 15.5918 ± 0.0004 Å
• α: 90°
• β: 100.493 ± 0.002°
• γ: 90°
• Cell volume: 1439.88 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0891
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No