Information card for entry 7154066

Structure parameters

• Formula: C18 H16 O4 S2
• Calculated formula: C18 H16 O4 S2
• SMILES: c1cc(C2=C(C(=O)C(=C(C2=O)OCC)c2cccs2)OCC)sc1
• 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: 4.8906 ± 0.0009 Å
• b: 9.361 ± 0.002 Å
• c: 9.693 ± 0.004 Å
• α: 104.639 ± 0.019°
• β: 101.792 ± 0.002°
• γ: 100.598 ± 0.002°
• Cell volume: 407.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1656
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No