Information card for entry 7235979

Structure parameters

• Formula: C54 H36 Ir N7 O2 S2
• Calculated formula: C54 H36 Ir N7 O2 S2
• Title of publication: Novel phosphorescent iridium(iii) complexes containing 2-thienyl quinazoline ligands: synthesis, photophysical properties and theoretical calculations
• Authors of publication: Mei, Qunbo; Weng, Jiena; Xu, Zhijie; Tong, Bihai; Hua, Qingfang; Shi, Yujie; Song, Juan; Huang, Wei
• Journal of publication: RSC Advances
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 118
• Pages of publication: 97841
• a: 14.908 ± 0.003 Å
• b: 14.425 ± 0.003 Å
• c: 23.345 ± 0.005 Å
• α: 90°
• β: 94.332 ± 0.004°
• γ: 90°
• Cell volume: 5006 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0412
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No