Information card for entry 1562547

Structure parameters

• Chemical name: Dimethyl Dithienopyrrol
• Formula: C16 H13 N S2
• Calculated formula: C16 H13 N S2
• SMILES: c1(ccccc1)n1c2c(scc2C)c2c1c(cs2)C
• Title of publication: Synthesis and characterization of β,β′-dimethylated dithieno[3,2-b:2′,3′-d]pyrroles and their corresponding regioregular conducting electropolymers
• Authors of publication: Förtsch, Sebastian; Mena-Osteritz, Elena; Bäuerle, Peter
• Journal of publication: Polymer Chemistry
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 22
• Pages of publication: 3332 - 3345
• a: 14.1113 ± 0.0003 Å
• b: 14.1996 ± 0.0003 Å
• c: 6.88839 ± 0.00013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1380.26 ± 0.05 ų
• Cell temperature: 149.95 ± 0.1 K
• Ambient diffraction temperature: 149.95 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No