Information card for entry 7242233

Structure parameters

• Chemical name: Di-tert-butyl 3,6-bis(4-methoxyphenyl)-1,4-dioxopyrrolo[3,4- c]pyrrole-2,5(1H,4H)-dicarboxylate
• Formula: C30 H32 N2 O8
• Calculated formula: C30 H32 N2 O8
• 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: 6.2882 ± 0.0002 Å
• b: 22.9444 ± 0.0005 Å
• c: 9.3448 ± 0.0002 Å
• α: 90°
• β: 96.832 ± 0.002°
• γ: 90°
• Cell volume: 1338.68 ± 0.06 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No