Information card for entry 1552422

Structure parameters

• Formula: C65 H61 B Ir O P
• Calculated formula: C65 H61 B Ir O P
• SMILES: C1(=[Ir]2345(c6c7C(=C1)c1c(c7c7c(c6)ccc6ccccc76)ccc6c1cccc6)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)[P](C)(C)C)OC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 11.1444 ± 0.0003 Å
• b: 24.2099 ± 0.0006 Å
• c: 39.1676 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10567.6 ± 0.5 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296.15 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: 0.0454
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No