Information card for entry 7014580

Structure parameters

• Formula: C51 H35 F3 Ir N5 P2
• Calculated formula: C51 H35 F3 Ir N5 P2
• SMILES: [Ir]123([P](c4nccc5cccc2c45)(c2ccccc2)c2ccccc2)([P](c2nccc4cccc3c24)(c2ccccc2)c2ccccc2)[n]2ccccc2c2n1nc(c2)C(F)(F)F
• Title of publication: Heteroleptic Ir(III) complexes containing both azolate chromophoric chelate and diphenylphosphinoaryl cyclometalates; reactivities, electronic properties and applications.
• Authors of publication: Lin, Chen-Huey; Chi, Yun; Chung, Min-Wen; Chen, Yi-Ju; Wang, Kang-Wei; Lee, Gene-Hsiang; Chou, Pi-Tai; Hung, Wen-Yi; Chiu, Hao-Chih
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 5
• Pages of publication: 1132 - 1143
• a: 11.8887 ± 0.0006 Å
• b: 18.6773 ± 0.001 Å
• c: 18.6889 ± 0.0011 Å
• α: 90°
• β: 91.08 ± 0.001°
• γ: 90°
• Cell volume: 4149.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No