Information card for entry 7242236

Structure parameters

• Chemical name: 2,5-Dihexyl-3,6-bis(4-((tetrahydro-2H-pyran-2-yl)oxy)phenyl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione
• Formula: C40 H52 N2 O6
• Calculated formula: C40 H52 N2 O6
• 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: 12.4391 ± 0.0017 Å
• b: 15.1213 ± 0.0015 Å
• c: 9.5874 ± 0.0008 Å
• α: 90°
• β: 96.47 ± 0.01°
• γ: 90°
• Cell volume: 1791.9 ± 0.3 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: 0.1027
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.2398
• Weighted residual factors for all reflections included in the refinement: 0.2621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No