Information card for entry 4087857

Structure parameters

• Formula: C60.5 H49 Cl3 Ir P3 S
• Calculated formula: C60.5 H49 Cl3 Ir P3 S
• 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: 19.3863 ± 0.0012 Å
• b: 12.2127 ± 0.0009 Å
• c: 22.1604 ± 0.0014 Å
• α: 90°
• β: 90.674 ± 0.005°
• γ: 90°
• Cell volume: 5246.3 ± 0.6 ų
• Cell temperature: 128 K
• Ambient diffraction temperature: 128 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: 0.0899
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No