Information card for entry 4120324

Structure parameters

• Formula: C5 H12 B10 F4
• Calculated formula: C5 H12 B10 F4
• SMILES: F[B]1234[BH]567[C]89%10%11[C]%12%135(CCC8)[BH]58%11[BH]%11%14%10[BH]169[B]13%11(F)[B]35%14(F)[BH]5%138[BH]27%12[B]4135F
• Title of publication: Palladium-Catalyzed Selective Fluorination of o-Carboranes
• Authors of publication: Zaozao Qiu; Yangjian Quan; Zuowei Xie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 12192 - 12195
• a: 7.4217 ± 0.0017 Å
• b: 14.077 ± 0.003 Å
• c: 12.067 ± 0.003 Å
• α: 90°
• β: 101.454 ± 0.004°
• γ: 90°
• Cell volume: 1235.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1047
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.2389
• Weighted residual factors for all reflections included in the refinement: 0.2573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No