Information card for entry 1513419

Structure parameters

• Formula: C33 H21 Cl4 N3 O4
• Calculated formula: C33 H21 Cl4 N3 O4
• SMILES: CCCCN1C(=O)c2cc(Cl)c3c4c2c(C1=O)cc(c4c1c2c3c(Cl)cc3c2c(c(c1Cl)C#N)C(=O)N(C3=O)CCCC)Cl
• 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: 9.0233 ± 0.0018 Å
• b: 10.762 ± 0.002 Å
• c: 15.855 ± 0.003 Å
• α: 72.77 ± 0.03°
• β: 81.25 ± 0.03°
• γ: 83.83 ± 0.03°
• Cell volume: 1450.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2113
• Residual factor for significantly intense reflections: 0.1785
• Weighted residual factors for significantly intense reflections: 0.4039
• Weighted residual factors for all reflections included in the refinement: 0.4306
• Goodness-of-fit parameter for all reflections included in the refinement: 2.275
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No