Information card for entry 4105995

Structure parameters

• Formula: C10 H24 B10 O2
• Calculated formula: C10 H24 B10 O2
• SMILES: [C]1234([C]567(C8CCCO8)[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)C1CCCO1
• 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: 28.0596 ± 0.0019 Å
• b: 7.3777 ± 0.0005 Å
• c: 17.1759 ± 0.0012 Å
• α: 90°
• β: 112.127 ± 0.001°
• γ: 90°
• Cell volume: 3293.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.13
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.2117
• Weighted residual factors for all reflections included in the refinement: 0.2584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No