Information card for entry 4120328

Structure parameters

• Formula: C5 H15 B10 F3
• Calculated formula: C5 H15 B10 F3
• 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]4135C)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: 8.1749 ± 0.0007 Å
• b: 12.753 ± 0.0009 Å
• c: 13.7568 ± 0.0011 Å
• α: 110.6 ± 0.001°
• β: 102.586 ± 0.002°
• γ: 98.737 ± 0.001°
• Cell volume: 1268.57 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0903
• Weighted residual factors for significantly intense reflections: 0.2456
• Weighted residual factors for all reflections included in the refinement: 0.2709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No