Information card for entry 1552418

Structure parameters

• Formula: C34 H40 Cl3 F6 Ir O P2
• Calculated formula: C34 H40 Cl3 F6 Ir O P2
• SMILES: [Ir]1234([P](C)(C)C)([c]5(C)[c]2([c]1([c]4([c]35C)C)C)C)(=C(C=C1c2c3ccccc3ccc2c2c1cccc2)OC)Cl.[P](F)(F)(F)(F)(F)[F-].ClCCl
• 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: 12.9516 ± 0.0003 Å
• b: 13.5623 ± 0.0004 Å
• c: 21.4352 ± 0.0006 Å
• α: 90°
• β: 93.129 ± 0.002°
• γ: 90°
• Cell volume: 3759.55 ± 0.18 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297.15 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: 0.1353
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.2075
• Weighted residual factors for all reflections included in the refinement: 0.2485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No