Information card for entry 1513289

Structure parameters

• Formula: C12 H9 N O3 S2
• Calculated formula: C12 H9 N O3 S2
• SMILES: c1c2c(c(c3c(c(cs3)OC)C#N)s1)OCCO2
• Title of publication: Electrogenerated Low Band Gap Polymers Based on the 3-Cyano-4-methoxythiophene Building Block
• Authors of publication: Hergué, Noémie; Mallet, Charlotte; Frère, Pierre; Allain, Magali; Roncali, Jean
• Journal of publication: Macromolecules
• Year of publication: 2009
• Journal volume: 42
• Journal issue: 15
• Pages of publication: 5593
• a: 7.546 ± 0.002 Å
• b: 8.216 ± 0.001 Å
• c: 10.256 ± 0.002 Å
• α: 83.11 ± 0.02°
• β: 70.55 ± 0.01°
• γ: 88.1 ± 0.02°
• Cell volume: 595.2 ± 0.2 ų
• Cell 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 significantly intense reflections: 0.0364
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No