Information card for entry 7129366

Structure parameters

• Formula: C45 H56 B10 O4
• Calculated formula: C45 H56 B10 O4
• SMILES: [C]12345[C]678(C)[B]9%102(OC(=O)C(C)(C)C)[B]2%113(C(=C(c3cc(cc(c3)C)C)OC1=O)c1cc(cc(c1)C)C)[B]134(C(=C\c4cc(cc(c4)C)C)\c4cc(cc(c4)C)C)[BH]456[BH]563[BH]3%111[BH]1%102[BH]279[BH]845[BH]6312
• Title of publication: Rhodium-catalyzed sequential B(3)−, B(4)−, and B(5)-trifunctionalization of o-carboranes with three different substituents
• Authors of publication: Cheng, Biao; Chen, Yu; Zhou, Peng; Xie, Zuowei
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 26.398 ± 0.002 Å
• b: 12.3769 ± 0.0008 Å
• c: 28.5896 ± 0.0018 Å
• α: 90°
• β: 104.828 ± 0.006°
• γ: 90°
• Cell volume: 9029.9 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0705
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No