Information card for entry 4125396

Structure parameters

• Formula: C27 H27 B Cl Ir N3 Si
• Calculated formula: C27 H27 B Cl Ir N3 Si
• SMILES: [Ir]1234(Cl)([n]5c(N6B1Nc1c6cccc1)cccc5)([Si](C)(C)c1ccccc1)[CH]1=[CH]2CC[CH]3=[CH]4CC1
• 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: 11.047 ± 0.007 Å
• b: 11.047 ± 0.007 Å
• c: 42.43 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5178 ± 6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections included in the refinement: 0.0495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.287
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No