Information card for entry 4003405

Structure parameters

• Formula: C72 H72 F8 Ir2 N16 O
• Calculated formula: C72 H72 F8 Ir2 N16 O
• Title of publication: Phenyl- and Pyrazolyl-Functionalized Pyrimidine: Versatile Chromophore of Bis-Tridentate Ir(III) Phosphors for Organic Light-Emitting Diodes
• Authors of publication: Chen, Yi-Kuang; Kuo, Hsin-Hung; Luo, Dian; Lai, Yi-Ning; Li, Wei-Cheng; Chang, Chih-Hao; Escudero, Daniel; Jen, Alex K.-Y.; Hsu, Ling-Yang; Chi, Yun
• Journal of publication: Chemistry of Materials
• Year of publication: 2018
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6453
• a: 12.9918 ± 0.0005 Å
• b: 24.4505 ± 0.0009 Å
• c: 22.1009 ± 0.0009 Å
• α: 90°
• β: 91.4855 ± 0.0011°
• γ: 90°
• Cell volume: 7018.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0367
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.0552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No