Information card for entry 7207890

Structure parameters

• Common name: 2,6-Dibromo-N-octanoyldithienopyrrole
• Chemical name: 2,6-Dibromo-N-octanoyldithieno[3,2-b:2',3'-d]pyrrole
• Formula: C16 H17 Br2 N O S2
• Calculated formula: C16 H17 Br2 N O S2
• SMILES: Brc1sc2c(n(C(=O)CCCCCCC)c3c2sc(Br)c3)c1
• 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: 8.9068 ± 0.0006 Å
• b: 21.4647 ± 0.0014 Å
• c: 9.5892 ± 0.0006 Å
• α: 90°
• β: 108.726 ± 0.001°
• γ: 90°
• Cell volume: 1736.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0218
• Residual factor for significantly intense reflections: 0.0179
• Weighted residual factors for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.0429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No