Information card for entry 1568177

Structure parameters

• Chemical name: 2,5-diethyl-3,6-di(thiophen-2-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione
• Formula: C18 H16 N2 O2 S2
• Calculated formula: C18 H16 N2 O2 S2
• Title of publication: Elastic organic semiconducting single crystals for durable all-flexible field-effect transistors: insights into the bending mechanism.
• Authors of publication: Samanta, Ranita; Das, Susobhan; Mondal, Saikat; Alkhidir, Tamador; Mohamed, Sharmarke; Senanayak, Satyaprasad P.; Reddy, C. Malla
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 1363 - 1371
• a: 5.3077 ± 0.0002 Å
• b: 10.641 ± 0.0003 Å
• c: 14.3047 ± 0.0004 Å
• α: 90°
• β: 97.421 ± 0.003°
• γ: 90°
• Cell volume: 801.15 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0532
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No