Information card for entry 2226588

Structure parameters

• Chemical name: 2-{3-[1-(3,4-Dichlorophenyl)ethyl]-1,3-thiazolidin-2-ylidene}malononitrile
• Formula: C14 H11 Cl2 N3 S
• Calculated formula: C14 H11 Cl2 N3 S
• SMILES: S1C(=C(C#N)C#N)N(CC1)C(C)c1cc(Cl)c(Cl)cc1
• Title of publication: 2-{3-[1-(3,4-Dichlorophenyl)ethyl]-1,3-thiazolidin-2-ylidene}malononitrile
• Authors of publication: Zhang, Xiao-jun; Li, Hong-xin; Xu, Liang-zhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1827
• a: 7.59 ± 0.0015 Å
• b: 14.957 ± 0.003 Å
• c: 12.783 ± 0.003 Å
• α: 90°
• β: 99.03 ± 0.03°
• γ: 90°
• Cell volume: 1433.2 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes