Information card for entry 4510185

Structure parameters

• Formula: C13 H5 Br N3 S2
• Calculated formula: C13 H4 Br N3 S2
• SMILES: Brc1sc(c2sc(C(=C(C#N)C#N)C#N)cc2)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: 9.1417 ± 0.0007 Å
• b: 12.9641 ± 0.001 Å
• c: 10.8 ± 0.0009 Å
• α: 90°
• β: 92.378 ± 0.002°
• γ: 90°
• Cell volume: 1278.85 ± 0.18 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0329
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No