Information card for entry 4519150

Structure parameters

• Formula: C46 H47 B10 Cl2 N O12
• Calculated formula: C46 H47 B10 Cl2 N O12
• SMILES: ClCCl.O=C(OC)c1ccc(cc1)[B]1234[C]567(/C=N/CC(=O)O)[B]891(c1ccc(cc1)C(=O)OC)[B]1%105(c5ccc(cc5)C(=O)OC)[B]5%116(c6ccc(cc6)C(=O)OC)[B]627(c2ccc(cc2)C(=O)OC)[BH]273[CH]3%12%13[BH]482[BH]913[BH]%105%12[BH]%1167%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: 12.9702 ± 0.0013 Å
• b: 13.498 ± 0.0013 Å
• c: 16.6031 ± 0.0016 Å
• α: 70.165 ± 0.002°
• β: 71.761 ± 0.002°
• γ: 64.698 ± 0.002°
• Cell volume: 2423.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.2444
• Weighted residual factors for all reflections included in the refinement: 0.2836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5478 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No