Information card for entry 4120729

Structure parameters

• Common name: 5d
• Formula: C30 H27 Ir N3 O2
• Calculated formula: C30 H27 Ir N3 O2
• SMILES: [Ir]123([O]=C(O1)C)([N](=Cc1c3cccc1)C)=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: 9.6689 ± 0.0017 Å
• b: 11.479 ± 0.002 Å
• c: 12.714 ± 0.003 Å
• α: 78.307 ± 0.007°
• β: 68.201 ± 0.007°
• γ: 69.109 ± 0.007°
• Cell volume: 1220.1 ± 0.4 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: 0.0358
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No