Information card for entry 1552417

Structure parameters

• Formula: C38 H41 Cl2 F6 Ir O P2
• Calculated formula: C38 H41 Cl2 F6 Ir O P2
• SMILES: C1(C=C2c3c([Ir]4567=1([c]1([c]4([c]5([c]6([c]71C)C)C)C)C)[P](C)(C)C)cc1ccccc1c3c1c2ccc2c1cccc2)OC.C(Cl)Cl.[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: 12.171 ± 0.003 Å
• b: 12.37 ± 0.003 Å
• c: 13.038 ± 0.003 Å
• α: 101.716 ± 0.003°
• β: 97.857 ± 0.003°
• γ: 96.454 ± 0.003°
• Cell volume: 1884 ± 0.8 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No