Information card for entry 2229087

Structure parameters

• Chemical name: <i>trans</i>-2,3-Bis(2,4,5-trimethyl-3-thienyl)but-2-enedinitrile
• Formula: C18 H18 N2 S2
• Calculated formula: C18 H18 N2 S2
• SMILES: s1c(c(C(=C(\c2c(c(sc2C)C)C)C#N)\C#N)c(c1C)C)C
• Title of publication: <i>trans</i>-2,3-Bis(2,4,5-trimethyl-3-thienyl)but-2-enedinitrile
• Authors of publication: Bian, Jiang; Zhang, Ying; Yan, Xiaoyan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o399
• a: 8.8368 ± 0.001 Å
• b: 9.1785 ± 0.001 Å
• c: 11.416 ± 0.0012 Å
• α: 85.271 ± 0.002°
• β: 71.058 ± 0.002°
• γ: 77.171 ± 0.002°
• Cell volume: 853.88 ± 0.16 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0978
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes