Information card for entry 4510184

Structure parameters

• Common name: 03157
• Formula: C12 H6 Br2 S3
• Calculated formula: C12 H6 Br2 S3
• SMILES: Brc1sc(cc1)c1sc(cc1)c1sc(Br)cc1
• 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: 7.622 ± 0.002 Å
• b: 30.003 ± 0.006 Å
• c: 5.884 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1345.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 27
• Hermann-Mauguin space group symbol: P c c 2
• Hall space group symbol: P 2 -2c
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No