Information card for entry 7055409

Structure parameters

• Formula: C37 H27 F10 Ir N8 O P
• Calculated formula: C37 H27 F10 Ir N8 O P
• SMILES: c12cc(cc(c1n1ccc[n]1[Ir]132([n]2cccn2c2c3cc(F)cc2F)[n]2ccn(c2c2[n]1ccn2c1ccccc1)c1ccccc1)F)F.[P](F)(F)(F)(F)(F)[F-].OCCO
• Title of publication: Towards an efficient blue emission cationic Ir(iii) complex with azole-type ancillary ligands: a joint theoretical and experimental study
• Authors of publication: Huang, Shao-Fen; Sun, Hai-Zhu; Shan, Guo-Gang; Wu, Yong; Zhang, Min; Su, Zhong-Min
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 5
• Pages of publication: 4635
• a: 22.115 ± 0.003 Å
• b: 17.117 ± 0.003 Å
• c: 23.322 ± 0.005 Å
• α: 90°
• β: 109.896 ± 0.003°
• γ: 90°
• Cell volume: 8301 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0747
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.683
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No