Information card for entry 4087856

Structure parameters

• Formula: C73 H60 Cl4 Ir O2 P3
• Calculated formula: C73 H60 Cl4 Ir O2 P3
• SMILES: [Ir]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(Cl)(Cl)c2c(c3c4c5c(cc3)cccc5ccc4c2)C(=C1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.O.O
• Title of publication: Sequential Construction Strategy for Rational Design of Luminescent Iridacycles
• Authors of publication: Xu, Hui; Huang, Zi-Ao; Guo, Xugeng; Yang, Yuhui; Hua, Yuhui; Cao, Zexing; Li, Shunhua; Xia, Haiping
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 17
• Pages of publication: 4229
• a: 13.6297 ± 0.0009 Å
• b: 13.8053 ± 0.001 Å
• c: 18.5801 ± 0.0012 Å
• α: 97.545 ± 0.002°
• β: 93.363 ± 0.002°
• γ: 118.13 ± 0.002°
• Cell volume: 3027.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1852
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No