Information card for entry 7207888

Structure parameters

• Common name: N-phenyldithienopyrrole
• Chemical name: N-phenyldithieno[3,2-b:2',3'-d]pyrrole
• Formula: C14 H9 N S2
• Calculated formula: C14 H9 N S2
• SMILES: s1c2c(n(c3ccccc3)c3c2scc3)cc1
• 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: 9.9552 ± 0.0011 Å
• b: 14.2894 ± 0.0016 Å
• c: 8.1057 ± 0.0009 Å
• α: 90°
• β: 101.783 ± 0.002°
• γ: 90°
• Cell volume: 1128.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0298
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No