Information card for entry 1547160

Structure parameters

• Formula: C64 H60 O8
• Calculated formula: C64 H60 O8
• SMILES: O(c1c2c3c(cc1c1ccc(cc1)C=O)cc(c(OCCCC)c3c1c(OCCCC)c(cc3c1c2c(OCCCC)c(c3)c1ccc(cc1)C=O)c1ccc(cc1)C=O)c1ccc(cc1)C=O)CCCC
• Title of publication: Bay- and Ortho-Octasubstituted Perylenes.
• Authors of publication: Li, Youpeng; Hong, Youhua; Guo, Jing; Huang, Xiaobo; Wei, Haipeng; Zhou, Jun; Qiu, Tiancheng; Wu, Jishan; Zeng, Zebing
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5094 - 5097
• a: 15.703 ± 0.003 Å
• b: 24.65 ± 0.004 Å
• c: 14.556 ± 0.003 Å
• α: 90°
• β: 103.451 ± 0.004°
• γ: 90°
• Cell volume: 5479.8 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2231
• Residual factor for significantly intense reflections: 0.1207
• Weighted residual factors for significantly intense reflections: 0.3312
• Weighted residual factors for all reflections included in the refinement: 0.4037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No