Information card for entry 4080959

Structure parameters

• Formula: C39 H27 Cl2 F3 Ir N3 O
• Calculated formula: C39 H27 Cl2 F3 Ir N3 O
• Title of publication: Phosphorescent Cyclometalated Iridium(III) Complexes Based on Amidate Ancillary Ligands: Their Synthesis and Photophysical Properties
• Authors of publication: Yang, Wei; Wang, Dawei; Song, Qijun; Zhang, Song; Wang, Quan; Ding, Yuqiang
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 15
• Pages of publication: 4130
• a: 11.7451 ± 0.001 Å
• b: 20.5523 ± 0.0017 Å
• c: 15.3201 ± 0.0013 Å
• α: 90°
• β: 112.209 ± 0.002°
• γ: 90°
• Cell volume: 3423.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No