Information card for entry 1552425

Structure parameters

• Formula: C37 H51 F6 Ir O P2
• Calculated formula: C37 H51 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)cc(cc3c1c2ccc(c1)C(C)(C)C)C(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: 12.8922 ± 0.0007 Å
• b: 14.2764 ± 0.0008 Å
• c: 20.2321 ± 0.0011 Å
• α: 90°
• β: 101.528 ± 0.004°
• γ: 90°
• Cell volume: 3648.7 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.0477
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No