Information card for entry 2232861

Structure parameters

• Chemical name: Diethyl 2,5-bis[(2,3-dihydrothieno[3,4-<i>b</i>][1,4]dioxin-5- yl)methylideneamino]thiophene-3,4-dicarboxylate acetone monosolvate
• Formula: C27 H28 N2 O9 S3
• Calculated formula: C27 H28 N2 O9 S3
• SMILES: CC(=O)C.CCOC(=O)c1c(/N=C/c2scc3c2OCCO3)sc(c1C(=O)OCC)/N=C/c1scc2c1OCCO2
• Title of publication: Diethyl 2,5-bis[(2,3-dihydrothieno[3,4-<i>b</i>][1,4]dioxin-5-yl)methylideneamino]thiophene-3,4-dicarboxylate acetone monosolvate
• Authors of publication: Dufresne, Stéphane; Bolduc, Andréanne; Skene, W. G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3138
• a: 13.288 ± 0.003 Å
• b: 23.541 ± 0.005 Å
• c: 9.0627 ± 0.0018 Å
• α: 90°
• β: 98.27 ± 0.03°
• γ: 90°
• Cell volume: 2805.4 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0482
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes