Information card for entry 4350397

Structure parameters

• Formula: C46 H32 F3 Ir N6 O3 S
• Calculated formula: C46 H32 F3 Ir N6 O3 S
• SMILES: [Ir]123([n]4c5ccccc5n(c5ccccc5)c4c4c2c(ccc4)c2[n]1c1c(n2c2ccccc2)cccc1)([n]1ccccc1c1c3cccc1)[N]#CC.S(=O)(=O)([O-])C(F)(F)F
• 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: 26.59 ± 0.03 Å
• b: 10.362 ± 0.011 Å
• c: 29.29 ± 0.03 Å
• α: 90°
• β: 99.76 ± 0.04°
• γ: 90°
• Cell volume: 7953 ± 15 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.05
• 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