Information card for entry 7226989

Structure parameters

• Formula: C24 H24 N2 O6 S2
• Calculated formula: C24 H24 N2 O6 S2
• 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: 5.8589 ± 0.0003 Å
• b: 20.01 ± 0.0012 Å
• c: 10.2562 ± 0.0005 Å
• α: 90°
• β: 100.97 ± 0.005°
• γ: 90°
• Cell volume: 1180.43 ± 0.11 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No