Information card for entry 8106928

Structure parameters

• Chemical name: 'Compound Y11'
• Formula: C19 H17.75 O4.13 S2
• Calculated formula: C19 H17.77 O4.13 S2
• Title of publication: Crystal structure of diethyl-3-methyl-4-phenylthieno[2,3-b]thiophene-2,5-dicarboxylate, C19H18O4S2
• Authors of publication: Mabkhot, Yahia N.; Barakat, Assem; Al-Showiman, Salim S.; Frey, Wolfgang; Uzzaman, Shams; Ghabbour, Hazem A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 2
• Pages of publication: 521 - 523
• a: 7.1921 ± 0.0006 Å
• b: 18.6304 ± 0.0014 Å
• c: 13.3739 ± 0.0011 Å
• α: 90°
• β: 92.681 ± 0.004°
• γ: 90°
• Cell volume: 1790 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No