Information card for entry 1513641

Structure parameters

• Formula: C61 H64 Cl2 N2 O6
• Calculated formula: C60.89 H63.78 Cl1.78 N2 O6
• SMILES: ClCCl.O(c1cc2c3c4c(c5c(Oc6c(cccc6C(C)C)C(C)C)cc6C(=O)N(C(=O)c7ccc(c14)c5c67)C1CCCCC1)ccc3C(=O)N(C2=O)C1CCCCC1)c1c(cccc1C(C)C)C(C)C
• Title of publication: Structure‒property relationships for 1,7-diphenoxy-perylene bisimides in solution and in the solid state
• Authors of publication: Jiménez, Ángel J.; Lin, Mei-Jin; Burschka, Christian; Becker, Johannes; Settels, Volker; Engels, Bernd; Würthner, Frank
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 608
• a: 13.495 ± 0.003 Å
• b: 14.896 ± 0.003 Å
• c: 26.835 ± 0.005 Å
• α: 90°
• β: 99.08 ± 0.03°
• γ: 90°
• Cell volume: 5326.8 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1537
• Residual factor for significantly intense reflections: 0.1354
• Weighted residual factors for significantly intense reflections: 0.2393
• Weighted residual factors for all reflections included in the refinement: 0.2485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.326
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No