Information card for entry 4066739

Structure parameters

• Common name: 3c
• Formula: C28 H29 Ir N2 O2
• Calculated formula: C28 H29 Ir N2 O2
• SMILES: [Ir]123(OC(=O)C)(=C4N(c5cccc6cccc(N4C)c56)c4ccccc4)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: Carboxylate Ligand-Induced Intramolecular C−H Bond Activation of Iridium Complexes withN-Phenylperimidine-Based Carbene Ligands
• Authors of publication: Tsurugi, Hayato; Fujita, Shingo; Choi, Gyeongshin; Yamagata, Tsuneaki; Ito, Syoji; Miyasaka, Hiroshi; Mashima, Kazushi
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 18
• Pages of publication: 4120
• a: 13.278 ± 0.0003 Å
• b: 10.29652 ± 0.00019 Å
• c: 17.7101 ± 0.0003 Å
• α: 90°
• β: 109.412 ± 0.001°
• γ: 90°
• Cell volume: 2283.63 ± 0.08 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No