Information card for entry 7058140

Structure parameters

• Formula: C46 H32 Ir N5 O2 P S2
• Calculated formula: C46 H32 Ir N5 O2 P S2
• Title of publication: Synthesis, photophysical and electroluminescent properties of iridium(iii) complexes with 2-aryl-thiazole and oxadiazol-substituted amide derivative ligands
• Authors of publication: Yang, Jiali; Zhang, Fuli; Dong, Xiaobin; Yu, Bo; Zhang, Mengyang; Wei, Donghui; Li, Zhongyi; Wei, Bin; Zhang, Chi; Li, Suzhi; Cao, Guangxiu; Zhai, Bin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 10
• Pages of publication: 4272
• a: 11.412 ± 0.002 Å
• b: 16.497 ± 0.003 Å
• c: 20.917 ± 0.004 Å
• α: 90°
• β: 97.85 ± 0.03°
• γ: 90°
• Cell volume: 3901 ± 1.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153.15 K
• Number of distinct elements: 7
• 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: 0.0337
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No