Information card for entry 1549160

Structure parameters

• Formula: C19 H31 B10 N
• Calculated formula: C19 H31 B10 N
• SMILES: NC[C]1234[C]567(C(C)(C)C)[BH]89%10[BH]%1125[B]254(c4ccccc4)[B]4%121(c1ccccc1)[BH]136[BH]378[BH]679[BH]24([BH]%10%1156)[BH]%12137
• Title of publication: Pd(ii)-catalyzed synthesis of bifunctionalized carboranes <i>via</i> cage B-H activation of 1-CH₂NH₂-<i>o</i>-carboranes.
• Authors of publication: Zhang, Xiaolei; Yan, Hong
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 16
• Pages of publication: 3964 - 3969
• a: 17.6118 ± 0.0012 Å
• b: 12.1001 ± 0.0009 Å
• c: 20.3538 ± 0.0016 Å
• α: 90°
• β: 94.094 ± 0.003°
• γ: 90°
• Cell volume: 4326.4 ± 0.6 ų
• Cell temperature: 175 ± 2 K
• Ambient diffraction temperature: 175 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1079
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No