Information card for entry 1511796

Structure parameters

• Formula: C10 H6 O2 S2
• Calculated formula: C10 H6 O2 S2
• SMILES: O=C(C(=O)c1cccs1)c1cccs1
• 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: 7.2737 ± 0.0009 Å
• b: 4.7577 ± 0.0005 Å
• c: 13.719 ± 0.0017 Å
• α: 90°
• β: 96.938 ± 0.004°
• γ: 90°
• Cell volume: 471.28 ± 0.1 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: 0.037
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No