Information card for entry 4120323

Structure parameters

• Formula: C4 H12 B10 F4
• Calculated formula: C4 H12 B10 F4
• SMILES: F[B]1234[BH]567[C]89%10([C]%11%125(C)[BH]5%13%10[BH]%10%149[BH]168[B]13%10(F)[B]35%14(F)[BH]5%12%13[BH]27%11[B]4135F)C
• 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: 11.735 ± 0.003 Å
• b: 7.9285 ± 0.0018 Å
• c: 12.782 ± 0.003 Å
• α: 90°
• β: 92.945 ± 0.004°
• γ: 90°
• Cell volume: 1187.7 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1202
• Residual factor for significantly intense reflections: 0.0965
• Weighted residual factors for significantly intense reflections: 0.2955
• Weighted residual factors for all reflections included in the refinement: 0.3221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No