Information card for entry 2225093

Structure parameters

• Chemical name: (<i>E</i>)-1-(3-Cyanobenzylidene)thiosemicarbazide <i>N</i>,<i>N</i>-dimethylformamide solvate
• Formula: C12 H15 N5 O S
• Calculated formula: C12 H15 N5 O S
• SMILES: S=C(N/N=C/c1cc(C#N)ccc1)N.N(C=O)(C)C
• Title of publication: (<i>E</i>)-1-(3-Cyanobenzylidene)thiosemicarbazide <i>N</i>,<i>N</i>-dimethylformamide solvate
• Authors of publication: Shi, Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o421
• a: 7.312 ± 0.007 Å
• b: 8.945 ± 0.003 Å
• c: 22.316 ± 0.019 Å
• α: 90°
• β: 92.12 ± 0.02°
• γ: 90°
• Cell volume: 1458.6 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0953
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes