Information card for entry 4105994

Structure parameters

• Formula: C6 H19 B10 I O
• Calculated formula: C6 H19 B10 I O
• SMILES: I[B]1234[BH]567[C]89%10([CH]%11%12%13[BH]%1458[BH]58%12[BH]27%14[BH]248[BH]473[BH]169[BH]%10%114[BH]%13527)[C@@H](OCC)C
• 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: 7.1977 ± 0.0004 Å
• b: 9.1857 ± 0.0005 Å
• c: 22.8755 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1512.43 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0173
• Residual factor for significantly intense reflections: 0.0171
• Weighted residual factors for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections included in the refinement: 0.0453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No