Information card for entry 1513417

Structure parameters

• Formula: C32 H22 Cl4 N2 O4
• Calculated formula: C32 H22 Cl4 N2 O4
• SMILES: CCCCN1C(=O)c2cc(Cl)c3c4c2c(C1=O)cc(c4c1c2c3c(Cl)cc3c2c(cc1Cl)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: 19.123 ± 0.004 Å
• b: 14.721 ± 0.003 Å
• c: 12.535 ± 0.003 Å
• α: 90°
• β: 129.2 ± 0.03°
• γ: 90°
• Cell volume: 2734.6 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1141
• 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