Information card for entry 7043150

Structure parameters

• Formula: C41 H25 F4 Ir N6
• Calculated formula: C41 H25 F4 Ir N6
• SMILES: [Ir]123([n]4c(c5c2cc(F)cc5F)cccc4)([n]2c(c4c3cc(F)cc4F)cccc2)[n]2ccccc2c2n1c(nc2c1ncccc1)c1ccccc1
• 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: 21.8943 ± 0.0008 Å
• b: 24.2539 ± 0.0009 Å
• c: 13.4991 ± 0.0005 Å
• α: 90°
• β: 93.39 ± 0.001°
• γ: 90°
• Cell volume: 7155.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0232
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No