Information card for entry 4066744

Structure parameters

• Common name: 8c
• Formula: C31 H24 Ir N3 O2
• Calculated formula: C31 H24 Ir N3 O2
• SMILES: [Ir]123([O]=C(O1)C)([n]1c(c4c3cccc4)cccc1)=C1N(c3cccc4cccc(N1C)c34)c1c2cccc1
• 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: 9.3601 ± 0.0019 Å
• b: 11.5707 ± 0.0019 Å
• c: 12.387 ± 0.0017 Å
• α: 90.651 ± 0.001°
• β: 109.792 ± 0.005°
• γ: 109.833 ± 0.007°
• Cell volume: 1175.3 ± 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: 0.0435
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No