Information card for entry 7154068

Structure parameters

• Formula: C22 H20 O8 S2
• Calculated formula: C22 H20 O8 S2
• SMILES: C1(=O)C(=C(C(=O)C(=C1c1c2OCCOc2cs1)OCC)c1c2c(cs1)OCCO2)OCC
• 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: 20.4414 ± 0.0019 Å
• b: 6.6136 ± 0.0009 Å
• c: 17.1675 ± 0.0011 Å
• α: 90°
• β: 111.534 ± 0.006°
• γ: 90°
• Cell volume: 2158.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No