Information card for entry 1513640

Structure parameters

• Formula: C60 H62 N2 O6
• Calculated formula: C60 H62 N2 O6
• SMILES: N1(C(=O)c2ccc3c4c(Oc5c(cccc5C(C)C)C(C)C)cc5C(=O)N(C(=O)c6c5c4c(c4c3c2c(C1=O)cc4Oc1c(cccc1C(C)C)C(C)C)cc6)C1CCCCC1)C1CCCCC1
• 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: 22.956 ± 0.002 Å
• b: 9.4115 ± 0.0019 Å
• c: 22.7754 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4920.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No