Information card for entry 4066743

Structure parameters

• Common name: 7
• Formula: C147 H110 Cl10 Ir4 N16
• Calculated formula: C147 H110 Cl10 Ir4 N16
• SMILES: [Ir]123([Cl][Ir]45([Cl]1)(=C1N(c6cccc7cccc(N1C)c67)c1c4cccc1)=C1N(c4cccc6cccc(N1C)c46)c1c5cccc1)(=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: 13.478 ± 0.003 Å
• b: 24.877 ± 0.005 Å
• c: 38.426 ± 0.007 Å
• α: 90°
• β: 93.949 ± 0.002°
• γ: 90°
• Cell volume: 12853 ± 5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1357
• Residual factor for significantly intense reflections: 0.0983
• Weighted residual factors for significantly intense reflections: 0.234
• Weighted residual factors for all reflections included in the refinement: 0.2644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No