Information card for entry 2209877

Structure parameters

• Chemical name: (Z)-2-[4-(2-Chlorophenyl)-1,3-dithiolan-2-ylidene]-2-(imidazol-1- yl)acetonitrile
• Formula: C14 H10 Cl N3 S2
• Calculated formula: C14 H10 Cl N3 S2
• SMILES: S1C(=C(n2ccnc2)/C#N)/SCC1c1ccccc1Cl
• Title of publication: (<i>Z</i>)-2-[4-(2-Chlorophenyl)-1,3-dithiolan-2-ylidene]-2-(imidazol-1-yl)acetonitrile
• Authors of publication: Lin Yuan; Xiao Tao; Wang, Jin-Tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3159 - o3160
• a: 5.793 ± 0.0012 Å
• b: 23.652 ± 0.005 Å
• c: 10.466 ± 0.002 Å
• α: 90°
• β: 91.66 ± 0.03°
• γ: 90°
• Cell volume: 1433.4 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes