Information card for entry 4119409

Structure parameters

• Common name: (SiNN)Ir(H)(COE)
• Formula: C31 H42 Ir N2 Si
• Calculated formula: C31 H42 Ir N2 Si
• SMILES: [Ir]123([Si](c4c(N1c1cc(cc5ccc[n]2c15)C)ccc(C)c4)(C(C)C)C(C)C)[CH]1=[CH]3CCCCCC1
• Title of publication: Catalytic Dehydrogenative Borylation of Terminal Alkynes by a SiNN Pincer Complex of Iridium
• Authors of publication: Chun-I Lee; Jia Zhou; Oleg V. Ozerov
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 3560 - 3566
• a: 13.2159 ± 0.0015 Å
• b: 7.3532 ± 0.0009 Å
• c: 28.509 ± 0.003 Å
• α: 90°
• β: 99.135 ± 0.006°
• γ: 90°
• Cell volume: 2735.3 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No