Information card for entry 2005514

Structure parameters

• Chemical name: 6-(4-Methoxyphenyl)thieno[2,3-d]-1,3-dithiole-2-thione
• Formula: C12 H8 O S4
• Calculated formula: C12 H8 O S4
• SMILES: S1C(=S)Sc2scc(c12)c1ccc(OC)cc1
• Title of publication: 6-(4-Methoxyphenyl)thieno[2,3-<i>d</i>][1,3]dithiole-2-thione at 150K
• Authors of publication: Ozturk, T.; Wallis, J. D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2552 - 2554
• a: 7.495 ± 0.001 Å
• b: 12.18 ± 0.001 Å
• c: 13.75 ± 0.001 Å
• α: 90°
• β: 104.38 ± 0.01°
• γ: 90°
• Cell volume: 1215.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections: 0.1312
• Weighted residual factors for significantly intense reflections: 0.1288
• Goodness-of-fit parameter for all reflections: 1.011
• Goodness-of-fit parameter for significantly intense reflections: 1.098
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No