Information card for entry 1549155

Structure parameters

• Formula: C23 H26 B10 F3 N O
• Calculated formula: C23 H26 B10 F3 N O
• SMILES: N(C[C]1234[C]567(c8ccccc8)[BH]89%10[BH]%1115[B]152(c2ccccc2)[B]2%124(c4ccccc4)[BH]437[BH]369[BH]678[BH]243[BH]5%127[BH]%10%1116)C(=O)C(F)(F)F
• 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: 18.1161 ± 0.001 Å
• b: 8.1173 ± 0.0005 Å
• c: 18.6508 ± 0.0011 Å
• α: 90°
• β: 113.681 ± 0.002°
• γ: 90°
• Cell volume: 2511.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.2127
• Weighted residual factors for all reflections included in the refinement: 0.2324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No