Information card for entry 4125395

Structure parameters

• Formula: C31 H33 B Cl Ir N3 Si
• Calculated formula: C31 H33 B Cl Ir N3 Si
• SMILES: [Ir]1234([n]5ccccc5N5B1Nc1c6c5cccc6ccc1)([Si](C)(C)c1ccccc1)([CH]1=[CH]2CC[CH]3=[CH]4CC1)Cl
• Title of publication: N,B-Bidentate Boryl Ligand-Supported Iridium Catalyst for Efficient Functional-Group-Directed C-H Borylation.
• Authors of publication: Wang, Guanghui; Liu, Li; Wang, Hong; Ding, You-Song; Zhou, Jing; Mao, Shuai; Li, Pengfei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 1
• Pages of publication: 91 - 94
• a: 15.571 ± 0.0011 Å
• b: 27.889 ± 0.0019 Å
• c: 13.1594 ± 0.0009 Å
• α: 90°
• β: 93.496 ± 0.001°
• γ: 90°
• Cell volume: 5704 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0258
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.0493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No