Information card for entry 7109313

Structure parameters

• Formula: C48 H44 N2 O4
• Calculated formula: C48 H44 N2 O4
• SMILES: c1(OC)c2cc(cc3c2c2c(c(c3OC)OC)cc(cc2c1OC)N(c1ccc(cc1)C)c1ccc(cc1)C)N(c1ccc(cc1)C)c1ccc(cc1)C
• 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: 13.9727 ± 0.0004 Å
• b: 9.7974 ± 0.0003 Å
• c: 14.093 ± 0.0004 Å
• α: 90°
• β: 99.9701 ± 0.0018°
• γ: 90°
• Cell volume: 1900.14 ± 0.1 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• 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: 0.0774
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1721
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No