Information card for entry 1552416

Structure parameters

• Formula: C29 H36 Cl F6 Ir O P2
• Calculated formula: C29 H36 Cl F6 Ir O P2
• SMILES: C(C=C1c2ccccc2c2c1cccc2)(=[Ir]1234([c]5([c]4([c]3([c]2([c]15C)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: 17.83 ± 0.02 Å
• b: 10.25 ± 0.013 Å
• c: 16.89 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3087 ± 6 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No