Information card for entry 4120721

Structure parameters

• Common name: 1d
• Formula: C30 H33 Ir N2 O2
• Calculated formula: C30 H33 Ir N2 O2
• SMILES: [Ir]123(OC(=O)C)(c4n(C)c5cccc6cccc([n+]4c4cc(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: 8.6244 ± 0.0004 Å
• b: 14.9852 ± 0.0007 Å
• c: 18.7406 ± 0.0009 Å
• α: 90°
• β: 92.974 ± 0.003°
• γ: 90°
• Cell volume: 2418.7 ± 0.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0575
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No