Information card for entry 4002754

Structure parameters

• Formula: C38 H56 N2 O6 S2
• Calculated formula: C38 H56 N2 O6 S2
• Title of publication: H-Bonding Control of Supramolecular Ordering of Diketopyrrolopyrroles
• Authors of publication: Fu, Chaoying; Beldon, Patrick J.; Perepichka, Dmitrii F.
• Journal of publication: Chemistry of Materials
• Year of publication: 2017
• Journal volume: 29
• Journal issue: 7
• Pages of publication: 2979
• a: 5.3533 ± 0.0002 Å
• b: 8.4519 ± 0.0003 Å
• c: 20.8245 ± 0.0007 Å
• α: 99.5419 ± 0.0015°
• β: 90.1363 ± 0.0015°
• γ: 94.5565 ± 0.0015°
• Cell volume: 926.13 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No