Information card for entry 1511797

Structure parameters

• Formula: C16 H8 O4 S3
• Calculated formula: C16 H8 O4 S3
• SMILES: s1c(C(=O)C(=O)c2sccc2)ccc1C(=O)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: 17.4433 ± 0.0008 Å
• b: 7.3062 ± 0.0003 Å
• c: 11.3446 ± 0.0005 Å
• α: 90°
• β: 92.185 ± 0.002°
• γ: 90°
• Cell volume: 1444.75 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No