Information card for entry 2230616

Structure parameters

• Chemical name: (±)-2-{3-[1-(2,4-Difluorophenyl)ethyl]-1,3-thiazolidin-2-ylidene}malononitrile
• Formula: C14 H11 F2 N3 S
• Calculated formula: C14 H11 F2 N3 S
• SMILES: S1C(=C(C#N)C#N)N(C(c2c(F)cc(F)cc2)C)CC1
• Title of publication: (±)-2-{3-[1-(2,4-Difluorophenyl)ethyl]-1,3-thiazolidin-2-ylidene}malononitrile
• Authors of publication: Liu, Lei; Song, Tao; Xu, Liang-zhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1774
• a: 7.6886 ± 0.0014 Å
• b: 8.9854 ± 0.0016 Å
• c: 10.8188 ± 0.0019 Å
• α: 102.508 ± 0.002°
• β: 90.94 ± 0.002°
• γ: 112.861 ± 0.002°
• Cell volume: 668.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes