Information card for entry 4125153

Structure parameters

• Formula: C18 H28 B10 O2
• Calculated formula: C18 H28 B10 O2
• SMILES: O(c1cc(cc(c1)C)C)[B]1234[B]567(Oc8cc(cc(c8)C)C)[BH]893[CH]3%10%11[BH]%1228[BH]281[CH]1%13%14[BH]%156([BH]593[BH]%11%14%15[BH]%10%128%13)[BH]4721
• 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: 7.7608 ± 0.0007 Å
• b: 11.8506 ± 0.0009 Å
• c: 13.1031 ± 0.0011 Å
• α: 103.335 ± 0.004°
• β: 100.977 ± 0.005°
• γ: 103.535 ± 0.004°
• Cell volume: 1101.34 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0916
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No