Information card for entry 4063641

Structure parameters

• Formula: C36 H28 Cl2 Ir N3 O
• Calculated formula: C36 H28 Cl2 Ir N3 O
• SMILES: [Ir]123([n]4ccccc4c4ccccc14)(c1ccccc1c1cccc[n]21)N(C(=[O]3)c1ccccc1)c1ccccc1.ClCCl
• Title of publication: Amidate Iridium(III) Bis(2-pyridyl)phenyl Complexes: Application Examples of Amidate Ancillary Ligands in Iridium(III)-Cyclometalated Complexes
• Authors of publication: Yang, Wei; Fu, Hao; Song, Qijun; Zhang, Min; Ding, Yuqiang
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 1
• Pages of publication: 77
• a: 13.887 ± 0.002 Å
• b: 16.132 ± 0.003 Å
• c: 14.422 ± 0.002 Å
• α: 90°
• β: 108.053 ± 0.003°
• γ: 90°
• Cell volume: 3071.8 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0575
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No