Information card for entry 4023855

Structure parameters

• Formula: C10 H19 B10 Cl
• Calculated formula: C10 H19 B10 Cl
• SMILES: Cl[C@@H]([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)c1ccccc1
• 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: 9.9573 ± 0.0002 Å
• b: 11.4293 ± 0.0002 Å
• c: 13.4628 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1532.13 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0514
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No