Information card for entry 7229630

Structure parameters

• Common name: 3
• Chemical name: (E)-2-(3,4-dibu-tyl-5-(2-(3,4-dibutylthiophen-2-yl)vinyl)thiophen-2-yl) ethene-1,1,2-tricarbo-nitrile
• Formula: C31 H39 N3 S2
• Calculated formula: C31 H39 N3 S2
• SMILES: s1c(c(c(c1/C=C/c1scc(c1CCCC)CCCC)CCCC)CCCC)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: 9.1187 ± 0.0016 Å
• b: 10.6243 ± 0.0018 Å
• c: 16.361 ± 0.003 Å
• α: 73.912 ± 0.003°
• β: 82.666 ± 0.003°
• γ: 70.835 ± 0.003°
• Cell volume: 1437.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1038
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No