Information card for entry 7229628

Structure parameters

• Formula: C13 H5 N3 S2
• Calculated formula: C13 H5 N3 S2
• SMILES: s1c(ccc1c1sccc1)C(=C(C#N)C#N)C#N
• Title of publication: The impact of vinylene bridges and side chain alkyl groups on the solid state structures of tricyanovinyl-substituted thiophenes
• Authors of publication: Pham, Phuong-Truc T.; Young, Victor G.; Bader, Mamoun M.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 1
• Pages of publication: 128
• a: 7.8613 ± 0.001 Å
• b: 24.495 ± 0.003 Å
• c: 6.1207 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1178.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No