Information card for entry 4022402

Structure parameters

• Formula: C16 H21 N S2
• Calculated formula: C16 H21 N S2
• SMILES: s1ccc2n(c3c(scc3)c12)CCCCCCCC
• Title of publication: A Simple and Efficient Route to N-Functionalized Dithieno[3,2-b:2',3'-d]pyrroles: Fused-Ring Building Blocks for New Conjugated Polymeric Systems
• Authors of publication: Katsu Ogawa; Seth C. Rasmussen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 2921 - 2928
• a: 13.089 ± 0.002 Å
• b: 9.3002 ± 0.0014 Å
• c: 13.861 ± 0.002 Å
• α: 90°
• β: 108.971 ± 0.003°
• γ: 90°
• Cell volume: 1595.7 ± 0.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1676
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 0.851
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No