Information card for entry 4510190

Structure parameters

• Common name: 03169
• Formula: C12 H8 Br2 O4 S2
• Calculated formula: C12 H8 Br2 O4 S2
• SMILES: c1(c2c(c(s1)c1c3c(c(s1)Br)OCCO3)OCCO2)Br
• Title of publication: Inter- and Intramolecular Interactions in Some Bromo- and Tricyanovinyl-Substituted Thiophenes and Ethylenedioxythiophenes
• Authors of publication: Pham, Phuong-Truc T.; Bader, Mamoun M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 916
• a: 19.311 ± 0.003 Å
• b: 5.173 ± 0.0008 Å
• c: 15.885 ± 0.003 Å
• α: 90°
• β: 120.464 ± 0.002°
• γ: 90°
• Cell volume: 1367.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0292
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections included in the refinement: 0.0533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No