Information card for entry 7226991

Structure parameters

• Formula: C18 H14 N2 O4 S2
• Calculated formula: C18 H14 N2 O4 S2
• SMILES: s1cccc1C1N(C(=O)C2C=1C(=O)NC=2c1sccc1)CC(=O)OCC
• Title of publication: Solid state supramolecular structure of diketopyrrolopyrrole chromophores: correlating stacking geometry with visible light absorption
• Authors of publication: Pop, Flavia; Lewis, William; Amabilino, David B.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 46
• Pages of publication: 8933
• a: 13.7666 ± 0.0008 Å
• b: 4.7286 ± 0.0003 Å
• c: 25.9341 ± 0.0013 Å
• α: 90°
• β: 97.914 ± 0.006°
• γ: 90°
• Cell volume: 1672.15 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0737
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No