Information card for entry 4510186

Structure parameters

• Common name: 03128
• Formula: C11 H5 N3 O2 S
• Calculated formula: C11 H5 N3 O2 S
• SMILES: s1c(c2OCCOc2c1)C(=C(C#N)C#N)C#N
• 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: 20.488 ± 0.01 Å
• b: 5.153 ± 0.003 Å
• c: 19.516 ± 0.01 Å
• α: 90°
• β: 91.815 ± 0.008°
• γ: 90°
• Cell volume: 2059.4 ± 1.9 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: 0.0559
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No