Information card for entry 7226992

Structure parameters

• Formula: C19 H18 N2 O2 S2
• Calculated formula: C19 H18 N2 O2 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: 39.546 ± 0.004 Å
• b: 39.546 ± 0.004 Å
• c: 5.9306 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8032.2 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.1233
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.2238
• Weighted residual factors for all reflections included in the refinement: 0.2655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No