Information card for entry 7154069

Structure parameters

• Formula: C22 H20 O8 S2
• Calculated formula: C22 H20 O8 S2
• SMILES: CCOC1=C(C(=O)C(=C(OCC)C1=O)c1scc2c1OCCO2)c1scc2OCCOc12
• Title of publication: Thiophene-benzoquinones: synthesis, crystal structures and preliminary coordination chemistry of derived anilate ligands.
• Authors of publication: Atzori, Matteo; Pop, Flavia; Cauchy, Thomas; Mercuri, Maria Laura; Avarvari, Narcis
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 43
• Pages of publication: 8752 - 8763
• a: 9.7823 ± 0.0013 Å
• b: 14.5562 ± 0.0006 Å
• c: 15.4932 ± 0.0016 Å
• α: 90°
• β: 98.14 ± 0.11°
• γ: 90°
• Cell volume: 2183.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1672
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1765
• Weighted residual factors for all reflections included in the refinement: 0.2166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No