Information card for entry 2229316

Structure parameters

• Chemical name: (<i>E</i>)-1-(4-Chlorobenzylidene)thiosemicarbazide
• Formula: C8 H8 Cl N3 S
• Calculated formula: C8 H8 Cl N3 S
• SMILES: Clc1ccc(/C=N/NC(=S)N)cc1
• Title of publication: (<i>E</i>)-1-(4-Chlorobenzylidene)thiosemicarbazide
• Authors of publication: Saeed, Aamer; Mahmood, Shams-ul; Bolte, Michael; Rauf, Abdul; Subhan, Mohammad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o649
• a: 5.7611 ± 0.0005 Å
• b: 7.8329 ± 0.0007 Å
• c: 11.2016 ± 0.001 Å
• α: 83.852 ± 0.007°
• β: 75.373 ± 0.007°
• γ: 76.353 ± 0.007°
• Cell volume: 474.69 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0319
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes