Information card for entry 4510187

Structure parameters

• Common name: 03133
• Formula: C6 H4 Br2 O2 S
• Calculated formula: C6 H4 Br2 O2 S
• SMILES: Brc1sc(Br)c2OCCOc12
• 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: 25.335 ± 0.004 Å
• b: 5.0261 ± 0.0008 Å
• c: 15.713 ± 0.002 Å
• α: 90°
• β: 123.924 ± 0.002°
• γ: 90°
• Cell volume: 1660.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No