Information card for entry 1552424

Structure parameters

• Formula: C53 H55 B Ir O P
• Calculated formula: C53 H55 B Ir O P
• SMILES: C1(=[Ir]2345(c6c7C(=C1)c1c(c7ccc6)cccc1)([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: 15.264 ± 0.006 Å
• b: 16.108 ± 0.007 Å
• c: 18.77 ± 0.007 Å
• α: 90°
• β: 105.492 ± 0.016°
• γ: 90°
• Cell volume: 4447 ± 3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 296.15 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: 0.0352
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No