Information card for entry 7003127

Structure parameters

• Formula: C58 H48 Cl6 Ir2 N8 O4
• Calculated formula: C58 H48 Cl6 Ir2 N8 O4
• SMILES: [Ir]134([Cl][Ir]56([Cl]1)(=c1n2ccccc2cn1c1ccc(OC)cc51)=c1n2ccccc2cn1c1ccc(OC)cc61)(=c1n2ccccc2cn1c1ccc(OC)cc31)=c1n2ccccc2cn1c1ccc(OC)cc41.ClCCl.ClCCl
• Title of publication: Stepwise and one-pot syntheses of Ir(iii) complexes with imidazolium-based carbene ligands
• Authors of publication: Chien, Chih-Hsien; Fujita, Singo; Yamoto, Suguru; Hara, Takeshi; Yamagata, Tsuneaki; Watanabe, Masami; Mashima, Kazushi
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 7
• Pages of publication: 916 - 923
• a: 21.2338 ± 0.0006 Å
• b: 21.0211 ± 0.0007 Å
• c: 25.5914 ± 0.0007 Å
• α: 90°
• β: 100.223 ± 0.001°
• γ: 90°
• Cell volume: 11241.6 ± 0.6 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• 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: 0.101
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No