Information card for entry 4066738

Structure parameters

• Common name: 3b
• Formula: C28 H30 I Ir N2
• Calculated formula: C28 H30 I Ir N2
• SMILES: [Ir]123(I)(=C4N(c5cccc6cccc(N4C(C)C)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: 10.38686 ± 0.00019 Å
• b: 15.7892 ± 0.0003 Å
• c: 15.4226 ± 0.0003 Å
• α: 90°
• β: 106.883 ± 0.001°
• γ: 90°
• Cell volume: 2420.3 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0204
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No