Information card for entry 4120731

Structure parameters

• Common name: 7d
• Formula: C37 H32 Ir N3 O2
• Calculated formula: C37 H32 Ir N3 O2
• SMILES: [Ir]123([O]=C(O1)C)([N](=CC=C3c1ccccc1)c1ccccc1)=C1N(C)c3cccc4cccc(N1c1c2c(cc(c1)C)C)c34
• 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: 20.748 ± 0.015 Å
• b: 10.052 ± 0.007 Å
• c: 14.587 ± 0.01 Å
• α: 90°
• β: 94.453 ± 0.007°
• γ: 90°
• Cell volume: 3033 ± 4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1573
• Residual factor for significantly intense reflections: 0.1343
• Weighted residual factors for significantly intense reflections: 0.2643
• Weighted residual factors for all reflections included in the refinement: 0.2806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.263
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No