Information card for entry 2007916

Structure parameters

• Chemical name: 2,5-Diethoxy-1,4-bis(3,4-ethylenedioxy-2-thienyl)benzene
• Formula: C22 H22 O6 S2
• Calculated formula: C22 H22 O6 S2
• SMILES: CCOc1cc(c(cc1c1scc2c1OCCO2)OCC)c1scc2c1OCCO2
• Title of publication: 2,5-Diethoxy-1,4-bis(3,4-ethylenedioxy-2-thienyl)benzene and its Tetrahydrofuran 0.33-Solvate
• Authors of publication: Abboud, Khalil A.; Irvin, David J.; Reynolds, John R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 1994 - 1997
• a: 12.0267 ± 0.0002 Å
• b: 11.3835 ± 0.0002 Å
• c: 14.5357 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1990.02 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No