Information card for entry 7044457

Structure parameters

• Formula: C51 H36 F10 Ir N6 O2 P
• Calculated formula: C51 H36 F10 Ir N6 O2 P
• SMILES: [Ir]123([n]4ccccc4c4c(F)cc(F)cc24)([n]2ccccc2c2c(F)cc(F)cc32)n2c3c4[n]1cccc4c1[nH+]c(nc1c3ccc2)c1c2ccccc2cc2ccccc12.[P](F)(F)(F)(F)(F)[F-].OC.OC
• Title of publication: Cyclometalated Ir(III) complexes incorporating photoactive anthracene-based ligand: syntheses, crystal structures and luminescence switching by light irradiation
• Authors of publication: Gao, Tao-Bao; Qu, Zhong-Ze; Tang, Zhe; Cao, Deng-Ke
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 9.1588 ± 0.0007 Å
• b: 16.8364 ± 0.0013 Å
• c: 17.1146 ± 0.0013 Å
• α: 62.604 ± 0.001°
• β: 80.33 ± 0.002°
• γ: 89.692 ± 0.001°
• Cell volume: 2302 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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 all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No