Information card for entry 7233718

Structure parameters

• Formula: C38 H40 N2 O4 S2
• Calculated formula: C38 H40 N2 O4 S2
• Title of publication: Synthesis and properties of pyrrolo[3,2-b]pyrrole-1,4-diones (isoDPP) derivatives
• Authors of publication: David Gendron; Eliot Gann; Katherine Pattison; Fatemeh Maasoumi; Christopher R. McNeill; Scott E. Watkins; Paul L. Burn; Benjamin J. Powell; Paul E. Shaw
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2014
• Journal volume: 2
• Pages of publication: 4276 - 4288
• a: 5.7794 ± 0.0004 Å
• b: 13.9768 ± 0.0009 Å
• c: 20.7994 ± 0.0011 Å
• α: 90°
• β: 96.686 ± 0.006°
• γ: 90°
• Cell volume: 1668.7 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0503
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No