Information card for entry 7242237

Structure parameters

• Chemical name: Di-tert-butyl 3,6-bis(4-((tert-butoxycarbonyl)oxy)phenyl)-1,4-dioxopyrrolo[3,4-c]pyrrole-2,5(1H,4H)-dicarboxylate
• Formula: C38 H44 N2 O12
• Calculated formula: C38 H44 N2 O12
• 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: 16.4073 ± 0.0009 Å
• b: 10.3312 ± 0.0004 Å
• c: 21.7327 ± 0.001 Å
• α: 90°
• β: 91.113 ± 0.005°
• γ: 90°
• Cell volume: 3683.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No