Information card for entry 1503175

Structure parameters

• Common name: N-Octanoyldithieno[3,2-b:2',3'-d]pyrrole
• Chemical name: N-Octanoyldithieno[3,2-b:2',3'-d]pyrrole
• Formula: C16 H19 N O S2
• Calculated formula: C16 H19 N O S2
• SMILES: s1ccc2n(C(=O)CCCCCCC)c3ccsc3c12
• Title of publication: N-acyldithieno[3,2-b:2',3'-d]pyrroles: second generation dithieno[3,2-b:2',3'-d]pyrrole building blocks with stabilized energy levels.
• Authors of publication: Evenson, Sean J.; Rasmussen, Seth C.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 18
• Pages of publication: 4054 - 4057
• a: 8.07 ± 0.003 Å
• b: 10.917 ± 0.005 Å
• c: 17.772 ± 0.008 Å
• α: 90°
• β: 90.891 ± 0.008°
• γ: 90°
• Cell volume: 1565.5 ± 1.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0733
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No