Information card for entry 7235981

Structure parameters

• Common name: Ir1
• Formula: C30 H18 Ir N5 O2 S2
• Calculated formula: C30 H18 Ir N5 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: 11.3735 ± 0.0011 Å
• b: 12.2222 ± 0.0011 Å
• c: 21.987 ± 0.002 Å
• α: 90°
• β: 93.385 ± 0.001°
• γ: 90°
• Cell volume: 3051.1 ± 0.5 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: 0.0399
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0595
• 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