Information card for entry 4080961

Structure parameters

• Formula: C43 H29 Cl Ir N3 O
• Calculated formula: C43 H29 Cl Ir N3 O
• SMILES: [Ir]123([O]=C(N1c1ccc(Cl)cc1)c1ccccc1)([n]1c4ccccc4ccc1c1ccccc21)[n]1c2ccccc2ccc1c1ccccc31
• 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: 10.4232 ± 0.0007 Å
• b: 18.365 ± 0.0011 Å
• c: 17.9154 ± 0.0013 Å
• α: 90°
• β: 102.164 ± 0.002°
• γ: 90°
• Cell volume: 3352.4 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.0464
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No