Information card for entry 7109312

Structure parameters

• Formula: C24 H28 N2 O4
• Calculated formula: C24 H28 N2 O4
• SMILES: c12c3cc(cc1c(c(c1c2c(c(c3OC)OC)cc(c1)N(C)C)OC)OC)N(C)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: 16.0033 ± 0.0009 Å
• b: 6.9362 ± 0.0004 Å
• c: 20.1144 ± 0.0009 Å
• α: 90°
• β: 112.579 ± 0.003°
• γ: 90°
• Cell volume: 2061.6 ± 0.2 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: 0.0988
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.1764
• Weighted residual factors for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections included in the refinement: 0.0448
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No