Information card for entry 4519149

Structure parameters

• Formula: C35 H36 B10 O9
• Calculated formula: C35 H36 B10 O9
• SMILES: O=C[C]1234[B]567(c8ccc(cc8)C(=O)OC)[B]891(c1ccc(cc1)C(=O)OC)[B]1%102(c2ccc(C(=O)OC)cc2)[B]2%113(c3ccc(cc3)C(=O)OC)[BH]345[BH]456[CH]6%12%13[BH]784[BH]916[BH]%102%12[BH]%1135%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: 22.445 ± 0.012 Å
• b: 8.524 ± 0.005 Å
• c: 20.897 ± 0.011 Å
• α: 90°
• β: 116.232 ± 0.008°
• γ: 90°
• Cell volume: 3586 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1724
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.2678
• Weighted residual factors for all reflections included in the refinement: 0.3467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No