Information card for entry 7128622

Structure parameters

• Formula: C52 H42 N2 O6
• Calculated formula: C52 H42 N2 O6
• SMILES: O=C1N(c2c(cccc2C(C)C)C(C)C)C(=O)c2c3c1ccc1c3c(cc2)/C(=C\2c3ccc4c5c3c(C2=O)ccc5C(=O)N(C4=O)c2c(cccc2C(C)C)C(C)C)C1=O
• Title of publication: Bis-acenaphthoquinone diimides with high electron deficiency and good coplanar conformation.
• Authors of publication: Yang, Xin; Yan, Yongkun; Zeng, Weixuan; Song, Ying; Li, Wenhao; Zhao, Lingli; Zhao, Yan; Chen, Huajie; Liu, Yunqi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 63
• Pages of publication: 7822 - 7825
• a: 16.1033 ± 0.0009 Å
• b: 8.4274 ± 0.0005 Å
• c: 34.064 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4622.8 ± 0.6 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.0859
• Weighted residual factors for significantly intense reflections: 0.2261
• Weighted residual factors for all reflections included in the refinement: 0.2443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No