Information card for entry 4125152

Structure parameters

• Formula: C3 H11 B10 N
• Calculated formula: C3 H11 B10 N
• SMILES: N#C[B]1234[BH]567[CH]89%10[BH]%11%12%13[CH]%14%15%16[BH]58%11[BH]27%14[BH]24%16[BH]453[BH]169[BH]%10%124[BH]%13%1525
• Title of publication: B-N, B-O, and B-CN Bond Formation via Palladium-Catalyzed Cross-Coupling of B-Bromo-Carboranes.
• Authors of publication: Dziedzic, Rafal M.; Saleh, Liban M. A.; Axtell, Jonathan C.; Martin, Joshua L.; Stevens, Simone L.; Royappa, A. Timothy; Rheingold, Arnold L.; Spokoyny, Alexander M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 29
• Pages of publication: 9081 - 9084
• a: 12.862 ± 0.0012 Å
• b: 12.2276 ± 0.0009 Å
• c: 13.0826 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2057.5 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No