Information card for entry 4120725

Structure parameters

• Common name: 1h
• Formula: C31 H35 Ir N2 O3
• Calculated formula: C31 H35 Ir N2 O3
• SMILES: [Ir]123(OC(=O)C)(=C4N(COC)c5cccc6cccc(N4c4cc(cc(c4)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: 12.44 ± 0.005 Å
• b: 13.311 ± 0.005 Å
• c: 18.205 ± 0.006 Å
• α: 69.912 ± 0.012°
• β: 71.057 ± 0.012°
• γ: 82.847 ± 0.016°
• Cell volume: 2677.5 ± 1.7 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: 0.0656
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No