Information card for entry 4003228

Structure parameters

• Formula: C22 H22 N2 O4
• Calculated formula: C22 H22 N2 O4
• SMILES: O=C1N(C(=O)c2ccc3C(=O)NC(=O)c4ccc1c2c34)CCCCCCCC
• Title of publication: Unravelling the Self-Assembly of Hydrogen Bonded NDI Semiconductors in 2D and 3D
• Authors of publication: Fu, Chaoying; Lin, Hua-ping; Macleod, Jennifer M.; Krayev, Andrey; Rosei, Federico; Perepichka, Dmitrii F.
• Journal of publication: Chemistry of Materials
• Year of publication: 2016
• Journal volume: 28
• Journal issue: 3
• Pages of publication: 951
• a: 4.7647 ± 0.0004 Å
• b: 7.7093 ± 0.0006 Å
• c: 48.853 ± 0.004 Å
• α: 90°
• β: 91.616 ± 0.006°
• γ: 90°
• Cell volume: 1793.8 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.1986
• Residual factor for significantly intense reflections: 0.1413
• Weighted residual factors for significantly intense reflections: 0.3651
• Weighted residual factors for all reflections included in the refinement: 0.3983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No