Information card for entry 7152089

Structure parameters

• Formula: C42 H36 Cl4 N4 O10
• Calculated formula: C42 H36 Cl4 N4 O10
• SMILES: Clc1c2c3c(c(Cl)cc4c3c(c1)C(=O)N(C4=O)CC(=O)N[C@@H](C(C)C)C(=O)OCC)c1c(Cl)cc3c4c1c2c(Cl)cc4C(=O)N(C3=O)CC(=O)N[C@@H](C(C)C)C(=O)OCC
• Title of publication: Amino acid derivatives of perylenediimide and their N-HO peptide bond dipoles-templated solid state assembly into stacks.
• Authors of publication: Lemouchi, Cyprien; Simonov, Sergey; Zorina, Leokadiya; Gautier, Christelle; Hudhomme, Piétrick; Batail, Patrick
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 23
• Pages of publication: 8096 - 8101
• a: 10.019 ± 0.002 Å
• b: 16.372 ± 0.003 Å
• c: 49.573 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8132 ± 3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.1297
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No