Information card for entry 1513416

Structure parameters

• Formula: C35 H22 Cl6 N4 O4
• Calculated formula: C35 H22 Cl6 N4 O4
• SMILES: CCCCN1C(=O)c2cc(Cl)c3c4c2c(C1=O)c(C#N)c(c4c1c2c3c(Cl)c(C#N)c3c2c(cc1Cl)C(=O)N(C3=O)CCCC)Cl.ClCCl
• Title of publication: Cyano-Substituted Perylene Diimides with Linearly Correlated LUMO Levels.
• Authors of publication: Gao, Jing; Xiao, Chengyi; Jiang, Wei; Wang, Zhaohui
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 394 - 397
• a: 18.304 ± 0.004 Å
• b: 9.949 ± 0.002 Å
• c: 18.495 ± 0.004 Å
• α: 90°
• β: 108.29 ± 0.03°
• γ: 90°
• Cell volume: 3197.9 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0913
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.2354
• Weighted residual factors for all reflections included in the refinement: 0.2748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No