Information card for entry 1552421

Structure parameters

• Formula: C37 H39 F6 Ir O P2
• Calculated formula: C37 H39 F6 Ir O P2
• SMILES: C1(C=C2c3c(c4ccccc4cc3c3cc4ccccc4cc23)[Ir]2345=1([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)[P](C)(C)C)OC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: One-pot syntheses of irida-polycyclic aromatic hydrocarbons
• Authors of publication: Hu, Yuxuan; Zhang, Jing; Wang, Xiaoyan; Lu, Zhengyu; Zhang, Fangfang; Yang, Xiaofei; Ma, Zhihua; Yin, Jun; Xia, Haiping; Liu, Shenghua
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 8.7814 ± 0.0005 Å
• b: 11.3836 ± 0.0005 Å
• c: 17.6844 ± 0.0007 Å
• α: 78.913 ± 0.002°
• β: 80.872 ± 0.003°
• γ: 89.868 ± 0.003°
• Cell volume: 1712.11 ± 0.14 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No