Information card for entry 4066746

Structure parameters

• Common name: 11
• Formula: C43 H37 Cl4 Ir N4 O2
• Calculated formula: C43 H37 Cl4 Ir N4 O2
• SMILES: [Ir]123([O]=C(C)C=C(O1)C)(=C1N(c4cccc5cccc(N1C)c45)c1c2cccc1)=C1N(c2cccc4cccc(N1C)c24)c1c3cccc1.ClCCl.ClCCl
• 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: 11.869 ± 0.0016 Å
• b: 12.142 ± 0.002 Å
• c: 15.723 ± 0.003 Å
• α: 85.451 ± 0.008°
• β: 70.472 ± 0.006°
• γ: 64.15 ± 0.005°
• Cell volume: 1916 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No