Information card for entry 4120734

Structure parameters

• Common name: 11d-Cl
• Formula: C40 H39 Cl Ir N3 Si
• Calculated formula: C40 H39 Cl Ir N3 Si
• SMILES: [Ir]1(Cl)([Si](C)(C)Cc2ccccc2)([n]2c(c3c1cccc3)cccc2)=C1N(C)c2cccc3cccc(N1c1cc(cc(c1)C)C)c23
• Title of publication: Hemilabile N-Xylyl-N'-methylperimidine Carbene Iridium Complexes as Catalysts for C-H Activation and Dehydrogenative Silylation: Dual Role of N-Xylyl Moiety for ortho-C-H Bond Activation and Reductive Bond Cleavage
• Authors of publication: Gyeongshin Choi; Hayato Tsurugi; Kazushi Mashima
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 13149 - 13161
• a: 20.643 ± 0.0008 Å
• b: 17.7074 ± 0.0007 Å
• c: 20.7596 ± 0.0007 Å
• α: 90°
• β: 117.467 ± 0.001°
• γ: 90°
• Cell volume: 6733 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• 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: 0.0463
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No