Information card for entry 2218352

Structure parameters

• Chemical name: 5,7-Bis(1-benzothiophen-2-yl)-2,3-dihydrothieno[3,4-<i>b</i>][1,4]dioxine
• Formula: C22 H14 O2 S3
• Calculated formula: C22 H14 O2 S3
• SMILES: C1COc2c(O1)c(sc2c1cc2c(s1)cccc2)c1cc2c(s1)cccc2
• Title of publication: 5,7-Bis(1-benzothiophen-2-yl)-2,3-dihydrothieno[3,4-<i>b</i>][1,4]dioxine
• Authors of publication: Sugumar, P.; Ranjith, S.; Clement, J. Arul; Mohanakrishnan, A. K.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1049
• a: 16.1602 ± 0.0005 Å
• b: 8.3524 ± 0.0003 Å
• c: 14.1814 ± 0.0004 Å
• α: 90°
• β: 107.428 ± 0.002°
• γ: 90°
• Cell volume: 1826.28 ± 0.1 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: 0.0785
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes