Information card for entry 4350398

Structure parameters

• Formula: C40 H38 F3 Ir N6 O4 S
• Calculated formula: C40 H38 F3 Ir N6 O4 S
• SMILES: [Ir]123([n]4c5ccccc5n(C)c4c4c2c(ccc4)c2[n]1c1c(n2C)cccc1)([n]1ccccc1c1c3cccc1)[N]#CC.S(=O)(=O)([O-])C(F)(F)F.O(CC)CC
• Title of publication: Highly phosphorescent iridium complexes containing both tridentate bis(benzimidazolyl)-benzene or -pyridine and bidentate phenylpyridine: synthesis, photophysical properties, and theoretical study of Ir-bis(benzimidazolyl)benzene complex.
• Authors of publication: Obara, Shinya; Itabashi, Masumi; Okuda, Fumio; Tamaki, Satoru; Tanabe, Yoshiaki; Ishii, Youichi; Nozaki, Koichi; Haga, Masa-Aki
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 22
• Pages of publication: 8907 - 8921
• a: 8.94 ± 0.02 Å
• b: 13.21 ± 0.02 Å
• c: 16.71 ± 0.03 Å
• α: 78.19 ± 0.08°
• β: 79.99 ± 0.11°
• γ: 82.88 ± 0.09°
• Cell volume: 1894 ± 6 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.041
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No