Information card for entry 4120723

Structure parameters

• Common name: 1f
• Formula: C36 H45 Ir N2 O2
• Calculated formula: C36 H45 Ir N2 O2
• SMILES: [Ir]123(OC(=O)C)(=C4N(C)c5cccc6cccc(N4c4cc(cc(c4)C(C)(C)C)C(C)(C)C)c56)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• 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: 12.469 ± 0.005 Å
• b: 13.971 ± 0.005 Å
• c: 19.353 ± 0.008 Å
• α: 100.09 ± 0.004°
• β: 103.59 ± 0.003°
• γ: 102.297 ± 0.004°
• Cell volume: 3110 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No