Information card for entry 7043149

Structure parameters

• Formula: C41 H26 F10 Ir N6 P
• Calculated formula: C41 H26 F10 Ir N6 P
• SMILES: [Ir]123([n]4c(c5[n]1cccc5)c([nH]c4c1ccccc1)c1ncccc1)([n]1c(c4c3cc(F)cc4F)cccc1)[n]1c(c3c2cc(F)cc3F)cccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Cyclometalated Ir(III) complexes based on 2-(2,4-difluorophenyl)-pyridine and 2,2'-(2-phenyl-1H-imidazole-4,5-diyl)dipyridine: acid/base-induced structural transformation and luminescence switching, and photocatalytic activity for hydrogen evolution
• Authors of publication: Cao, Deng-Ke; Gao, Tao-Bao; Fan, Qianwenhao; Yu, Z.T.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 10.1303 ± 0.0006 Å
• b: 13.8487 ± 0.0008 Å
• c: 14.4314 ± 0.0009 Å
• α: 84.765 ± 0.001°
• β: 78.828 ± 0.001°
• γ: 70.71 ± 0.001°
• Cell volume: 1873.92 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No