Information card for entry 1547161

Structure parameters

• Formula: C40 H40 N4 O4
• Calculated formula: C40 H40 N4 O4
• SMILES: O(CCCC)c1c2c3c(c4c5c2c(OCCCC)c(cc5cc(c4OCCCC)C#N)C#N)c(OCCCC)c(cc3cc1C#N)C#N
• 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: 14.514 ± 0.004 Å
• b: 10.865 ± 0.003 Å
• c: 44.055 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6947 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0465
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.6525 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No