Information card for entry 4105993

Structure parameters

• Formula: C12 H24 B10 O
• Calculated formula: C12 H24 B10 O
• SMILES: O([C@@H]([C]1234[B]567([BH]891[BH]1%102[BH]2%113[BH]3%12%10[BH]%1091[BH]168[BH]685[BH]23([BH]%12%1016)[CH]47%118)c1ccccc1)C)CC
• Title of publication: Regioselective Insertion of Carborynes into Ethereal C-H Bond: Facile Synthesis of α-Carboranylated Ethers
• Authors of publication: Sunewang R. Wang; Zaozao Qiu; Zuowei Xie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 5760 - 5763
• a: 7.5821 ± 0.0007 Å
• b: 10.1241 ± 0.0009 Å
• c: 23.702 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1819.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0769
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No