Information card for entry 7109316

Structure parameters

• Formula: C36 H32 N4 O7 S
• Calculated formula: C36 H32 N4 O7 S
• Title of publication: Electron donors and acceptors based on 2,7-functionalized pyrene-4,5,9,10-tetraone
• Authors of publication: Shin-ichiro Kawano; Martin Baumgarten; Dennis Chercka; Volker Enkelmann; Klaus Mullen
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 5058
• a: 13.1831 ± 0.0007 Å
• b: 12.9272 ± 0.0009 Å
• c: 19.6341 ± 0.0009 Å
• α: 90°
• β: 109.661 ± 0.004°
• γ: 90°
• Cell volume: 3151 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for all reflections: 0.1632
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0523
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No