Information card for entry 7129363

Structure parameters

• Formula: C37 H40 B10 O4
• Calculated formula: C37 H40 B10 O4
• SMILES: O=C1OC(=C(c2ccccc2)[B]2345[C]6781[C]19%10(C)[B]%1126(OC(=O)C(C)(C)C)[BH]269[BH]94%11[BH]4%115[B]537(/C(=C/c3ccccc3)c3ccccc3)[BH]381[BH]145[BH]%1023[BH]69%111)c1ccccc1
• 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: 10.417 ± 0.008 Å
• b: 13.107 ± 0.009 Å
• c: 14.452 ± 0.01 Å
• α: 82.25 ± 0.02°
• β: 69.77 ± 0.02°
• γ: 86.78 ± 0.02°
• Cell volume: 1834 ± 2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 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: 0.1093
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1757
• Weighted residual factors for all reflections included in the refinement: 0.2055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No