Information card for entry 4327793

Structure parameters

• Formula: C78 H82 F6 Ir N6
• Calculated formula: C75.74 H73.25 F6 Ir N6
• Title of publication: Thermally Induced Defluorination during a mer to fac Transformation of a Blue-Green Phosphorescent Cyclometalated Iridium(III) Complex
• Authors of publication: Yonghao Zheng; Andrei S. Batsanov; Robert M. Edkins; Andrew Beeby; Martin R. Bryce
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 290 - 297
• a: 12.3286 ± 0.001 Å
• b: 15.4227 ± 0.0012 Å
• c: 18.341 ± 0.0016 Å
• α: 106.958 ± 0.012°
• β: 95.635 ± 0.013°
• γ: 91.026 ± 0.013°
• Cell volume: 3315.6 ± 0.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No