Information card for entry 1513420

Structure parameters

• Formula: C34 H20 Cl4 N4 O4
• Calculated formula: C34 H20 Cl4 N4 O4
• SMILES: Clc1c2c3c4c(cc(Cl)c3c3c5c6c(c(c3Cl)C#N)C(=O)N(C(=O)c6c(c(Cl)c25)C#N)CCCC)C(=O)N(C(=O)c4c1)CCCC
• 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: 14.709 ± 0.003 Å
• b: 24.134 ± 0.005 Å
• c: 8.1174 ± 0.0016 Å
• α: 90°
• β: 90.06 ± 0.03°
• γ: 90°
• Cell volume: 2881.6 ± 1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1309
• Residual factor for significantly intense reflections: 0.0951
• Weighted residual factors for significantly intense reflections: 0.1692
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No