Information card for entry 4519156

Structure parameters

• Formula: C45 H55 B10 N O2
• Calculated formula: C45 H55 B10 N O2
• SMILES: OC(=O)C/N=C/[C]1234[B]567(c8cc(cc(c8)C)C)[B]891(c1cc(cc(c1)C)C)[B]1%102(c2cc(cc(c2)C)C)[B]2%113(c3cc(cc(c3)C)C)[B]345(c4cc(cc(c4)C)C)[BH]45%11[CH]%11%12%13[BH]68([BH]91%11[BH]%1024%12)[BH]735%13
• 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: 20.541 ± 0.003 Å
• b: 21.748 ± 0.003 Å
• c: 21.85 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9761 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 16
• Hermann-Mauguin space group symbol: P 2 2 2
• Hall space group symbol: P 2 2
• Residual factor for all reflections: 0.1428
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No