Information card for entry 4120727

Structure parameters

• Common name: 2d
• Formula: C33 H28 Ir N3 O2
• Calculated formula: C33 H28 Ir N3 O2
• SMILES: [Ir]123([O]=C(O1)C)([n]1c(c4c3cccc4)cccc1)=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: 9.5643 ± 0.0002 Å
• b: 12.427 ± 0.0003 Å
• c: 12.5613 ± 0.0006 Å
• α: 88.412 ± 0.013°
• β: 69.551 ± 0.009°
• γ: 68.197 ± 0.008°
• Cell volume: 1289.86 ± 0.15 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: 0.0493
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No