Information card for entry 1511795

Structure parameters

• Formula: C14 H8 O2 S3
• Calculated formula: C14 H8 O2 S3
• SMILES: s1cccc1C(=O)c1sc(cc1)C(=O)c1sccc1
• Title of publication: Synthesis and Electrochemical and Computational Analysis of Two New Families of Thiophene-Carbonyl Molecules
• Authors of publication: Zhou, Weidong; Hernández-Burgos, Kenneth; Burkhardt, Stephen E.; Qian, Hualei; Abru Héctor D.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 12
• Pages of publication: 6022
• a: 27.724 ± 0.002 Å
• b: 3.8968 ± 0.0003 Å
• c: 11.6473 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1258.31 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No