Information card for entry 1503177

Structure parameters

• Common name: N-Cyclohexanoyldithieno[3,2-b:2',3'-d]pyrrole
• Chemical name: N-Cyclohexanoyldithieno[3,2-b:2',3'-d]pyrrole
• Formula: C15 H15 N O S2
• Calculated formula: C15 H15 N O S2
• SMILES: s1ccc2n(c3ccsc3c12)C(=O)C1CCCCC1
• 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: 8.321 ± 0.003 Å
• b: 8.994 ± 0.003 Å
• c: 9.073 ± 0.003 Å
• α: 95.102 ± 0.005°
• β: 93.093 ± 0.005°
• γ: 92.926 ± 0.005°
• Cell volume: 674.3 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No