Information card for entry 1513639

Structure parameters

• Formula: C52.5 H47 Cl N2 O6
• Calculated formula: C52 H46 N2 O6
• 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: 22.8894 ± 0.0013 Å
• b: 12.5211 ± 0.0006 Å
• c: 15.4873 ± 0.0007 Å
• α: 90°
• β: 90.723 ± 0.003°
• γ: 90°
• Cell volume: 4438.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0695
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1729
• Weighted residual factors for all reflections included in the refinement: 0.1816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No