Information card for entry 4026970

Structure parameters

• Formula: C26 H30 N2 O2 S3
• Calculated formula: C26 H30 N2 O2 S3
• SMILES: c1c(c(c(c2ccc(c3c(c(cs3)OCCCCCC)C#N)s2)s1)C#N)OCCCCCC
• Title of publication: Synthesis and Electronic Properties of D-A-D Triads Based on 3-Alkoxy-4-cyanothiophene and Benzothienothiophene Blocks
• Authors of publication: Charlotte Mallet; Gurunathan Savitha; Magali Allain; Václav Kozmík; Jiří Svoboda; Pierre Frère; Jean Roncali
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2041 - 2046
• a: 15.389 ± 0.002 Å
• b: 4.8134 ± 0.0005 Å
• c: 34.523 ± 0.005 Å
• α: 90°
• β: 90.643 ± 0.008°
• γ: 90°
• Cell volume: 2557.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No