Information card for entry 7207889

Structure parameters

• Chemical name: N-Phenyl-2,6-bis(2-thienyl)dithieno[3,2-b:2?3?-d]pyrrole
• Formula: C22 H13 N S4
• Calculated formula: C22 H13 N S4
• Title of publication: Molecular tuning in highly fluorescent dithieno[3,2-b:2',3'-d]pyrrole-based oligomers: effects of N-functionalization and terminal aryl unit.
• Authors of publication: Evenson, Sean J.; Pappenfus, Ted M.; Delgado, M. Carmen Ruiz; Radke-Wohlers, Karla R; Navarrete, J T López; Rasmussen, Seth C.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 6101 - 6111
• a: 10.8666 ± 0.0003 Å
• b: 22.8858 ± 0.0006 Å
• c: 7.4246 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1846.43 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No