Information card for entry 7114859

Structure parameters

• Formula: C9 H18 B10
• Calculated formula: C9 H18 B10
• SMILES: [C]12345[C]678([C@@H]9C%10[C@H]1[C@@H]1[C@H]9C1C%10)[BH]19%10[BH]%11%126[BH]6%131[BH]1%14%11[BH]%112([BH]261[BH]19%13[BH]48%10[BH]5%1121)[BH]37%12%14
• Title of publication: Synthesis and reactivity of an efficient 1,2-dehydrocarborane precursor, phenyl[o-(trimethylsilyl)carboranyl]iodonium acetate
• Authors of publication: Jeon, Joonsang; Kitamura, Tsugio; Yoo, Byung-Woo; Kang, Sang Ook; Ko, Jaejung
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 20
• Pages of publication: 2110
• a: 7.6927 ± 0.0008 Å
• b: 13.5948 ± 0.0014 Å
• c: 12.9203 ± 0.0014 Å
• α: 90°
• β: 100.354 ± 0.002°
• γ: 90°
• Cell volume: 1329.2 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.0939
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1804
• Weighted residual factors for all reflections included in the refinement: 0.1991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No