Information card for entry 7242234

Structure parameters

• Chemical name: 2,5-Dihexyl-3,6-bis(4-methoxyphenyl)-2,5-dihydropyrrolo[3,4- c]pyrrole-1,4-dione
• Formula: C32 H40 N2 O4
• Calculated formula: C32 H40 N2 O4
• Title of publication: Solid state structure and properties of phenyl diketopyrrolopyrrole derivatives
• Authors of publication: Humphreys, Joshua; Pop, Flavia; Hume, Paul A.; Murphy, Alanna S.; Lewis, William; Davies, E. Stephen; Argent, Stephen P.; Amabilino, David B.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 8
• Pages of publication: 1796 - 1814
• a: 11.49 ± 0.0002 Å
• b: 10.8917 ± 0.0001 Å
• c: 11.4382 ± 0.0002 Å
• α: 90°
• β: 103.253 ± 0.001°
• γ: 90°
• Cell volume: 1393.32 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0358
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No