Information card for entry 4519153

Structure parameters

• Formula: C31 H36 B10 O
• Calculated formula: C31 H36 B10 O
• SMILES: O=C[C]1234[CH]567[B]891([BH]1%10%11[B]%1228(c2ccc(C)cc2)[B]283(c3ccc(cc3)C)[B]345(c4ccc(cc4)C)[BH]456[BH]791[BH]1%115[BH]%10%122[BH]8341)c1ccc(cc1)C
• Title of publication: Variable Metal Chelation Modes and Activation Sequence in Pd-Catalyzed B–H Poly-arylation of Carboranes
• Authors of publication: Cao, Hou-ji; Chen, Meng; Sun, Fangxiang; Zhao, Yue; Lu, Changsheng; Zhang, Xiaolei; Shi, Zhuangzhi; Yan, Hong
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 22
• Pages of publication: 14047 - 14057
• a: 24.4616 ± 0.0012 Å
• b: 13.4493 ± 0.0006 Å
• c: 18.7508 ± 0.0008 Å
• α: 90°
• β: 100.232 ± 0.002°
• γ: 90°
• Cell volume: 6070.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.17
• Residual factor for significantly intense reflections: 0.1041
• Weighted residual factors for significantly intense reflections: 0.2454
• Weighted residual factors for all reflections included in the refinement: 0.2852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No