Information card for entry 1502075

Structure parameters

• Formula: C12 H8 N2 O2 S2
• Calculated formula: C12 H8 N2 O2 S2
• SMILES: c1c(c(c(c2c(c(cs2)C#N)OC)s1)C#N)OC
• Title of publication: Facile synthesis of 3-alkoxy-4-cyanothiophenes as new building blocks for donor-acceptor conjugated systems.
• Authors of publication: Hergué, Noémie; Mallet, Charlotte; Savitha, Gurunathan; Allain, Magali; Frère, Pierre; Roncali, Jean
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 1762 - 1765
• a: 7.5727 ± 0.0008 Å
• b: 22.554 ± 0.002 Å
• c: 7.842 ± 0.0008 Å
• α: 90°
• β: 112.26 ± 0.01°
• γ: 90°
• Cell volume: 1239.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.851
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No