Information card for entry 7055410

Structure parameters

• Formula: C33 H21 Cl2 F10 Ir N7 P
• Calculated formula: C33 H21 Cl2 F10 Ir N7 P
• 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: 9.844 ± 0.0004 Å
• b: 24.218 ± 0.0011 Å
• c: 15.788 ± 0.0007 Å
• α: 90°
• β: 101.857 ± 0.001°
• γ: 90°
• Cell volume: 3683.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0597
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No