Information card for entry 2007917

Structure parameters

• Chemical name: 2,5-Diethoxy-1,4-bis(3,4-ethylenedioxy-2-thienyl)benzene tetrahydrofuran solvate
• Formula: C23.33 H24.67 O6.33 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: 29.3123 ± 0.0001 Å
• b: 29.3123 ± 0.0001 Å
• c: 6.8706 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5112.4 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No