Information card for entry 7226997

Structure parameters

• Formula: C24 H28 N2 O2 S2
• Calculated formula: C24 H28 N2 O2 S2
• SMILES: s1cccc1C1N(C(=O)C2C=1C(=O)N(C=2c1sccc1)C[C@@H](C)CC)C[C@@H](C)CC
• 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: 16.0248 ± 0.0004 Å
• b: 5.61472 ± 0.00012 Å
• c: 25.7171 ± 0.0006 Å
• α: 90°
• β: 106.106 ± 0.003°
• γ: 90°
• Cell volume: 2223.07 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No