Information card for entry 1552420

Structure parameters

• Formula: C37 H39 F6 Ir O P2
• Calculated formula: C37 H39 F6 Ir O P2
• SMILES: C1(C=C2c3c4c(c5c(cccc5)c3c3c2[c]([Ir]2567=1([c]1([c]2([c]5([c]6([c]71C)C)C)C)C)[P](C)(C)C)ccc3)cccc4)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: 10.9699 ± 0.0003 Å
• b: 16.9662 ± 0.0004 Å
• c: 36.5183 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6796.7 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No