Information card for entry 7242238

Structure parameters

• Chemical name: 2,5-Dihexyl-3,6-bis(4-hydroxyphenyl)-2,5-dihydropyrrolo[3,4- c]pyrrole-1,4-dione
• Formula: C30 H36 N2 O4
• Calculated formula: C30 H36 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: 5.2797 ± 0.0014 Å
• b: 7.831 ± 0.002 Å
• c: 16.028 ± 0.003 Å
• α: 76.61 ± 0.02°
• β: 85.29 ± 0.02°
• γ: 76.64 ± 0.02°
• Cell volume: 626.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1663
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.1686
• Weighted residual factors for all reflections included in the refinement: 0.2184
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No