Information card for entry 4519146

Structure parameters

• Formula: C11 H18 B10 O3
• Calculated formula: C11 H18 B10 O3
• SMILES: O=C[C]1234[B]567(c8ccc(cc8)C(=O)OC)[BH]891[BH]1%102[BH]2%113[BH]345[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: 22.9926 ± 0.0011 Å
• b: 6.5798 ± 0.0003 Å
• c: 24.1534 ± 0.0012 Å
• α: 90°
• β: 115.752 ± 0.002°
• γ: 90°
• Cell volume: 3291.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0828
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1492
• 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