Information card for entry 1552419

Structure parameters

• Formula: C37 H40 Cl F6 Ir O P2
• Calculated formula: C37 H40 Cl F6 Ir O P2
• SMILES: C(/C=C/1c2ccccc2c2c3ccccc3c3ccccc3c12)(=[Ir]1234([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(Cl)[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: 8.8879 ± 0.0008 Å
• b: 37.424 ± 0.003 Å
• c: 10.5294 ± 0.0008 Å
• α: 90°
• β: 94.48 ± 0.006°
• γ: 90°
• Cell volume: 3491.6 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1817
• Residual factor for significantly intense reflections: 0.1047
• Weighted residual factors for significantly intense reflections: 0.2362
• Weighted residual factors for all reflections included in the refinement: 0.2856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No