Information card for entry 7109315

Structure parameters

• Formula: C32 H22 N4 O4
• Calculated formula: C32 H22 N4 O4
• SMILES: c12cccc3c2c2c(cccc2c(c1OC)OC)c(c3OC)OC.C(#N)C(=C1C=CC(C=C1)=C(C#N)C#N)C#N
• 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: 14.2441 ± 0.0005 Å
• b: 14.6744 ± 0.0007 Å
• c: 13.2556 ± 0.0004 Å
• α: 90°
• β: 115.853 ± 0.002°
• γ: 90°
• Cell volume: 2493.43 ± 0.17 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• 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: 0.0694
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0674
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No