Information card for entry 1513418

Structure parameters

• Formula: C36 H18 Cl4 N6 O4
• Calculated formula: C36 H18 Cl4 N6 O4
• SMILES: Clc1c(c2C(=O)N(CCCC)C(=O)c3c(c(Cl)c4c5c(Cl)c(c6C(=O)N(C(=O)c7c(c(Cl)c(c1c4c23)c5c67)C#N)CCCC)C#N)C#N)C#N
• 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: 10.727 ± 0.002 Å
• b: 10.905 ± 0.002 Å
• c: 26.433 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3092.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.1854
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No