Information card for entry 2210463

Structure parameters

• Chemical name: (E)-1-(2,4-Dichlorobenzylidene)thiosemicarbazide
• Formula: C8 H7 Cl2 N3 S
• Calculated formula: C8 H7 Cl2 N3 S
• SMILES: Clc1c(/C=N/NC(=S)N)ccc(Cl)c1
• Title of publication: (<i>E</i>)-1-(2,4-Dichlorobenzylidene)thiosemicarbazide
• Authors of publication: Jing, Zuo-Liang; Zhang, Qiao-Zhen; Yu, Ming; Chen, Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4489 - o4490
• a: 7.884 ± 0.0012 Å
• b: 8.1407 ± 0.0013 Å
• c: 8.3101 ± 0.0014 Å
• α: 100.603 ± 0.008°
• β: 101.29 ± 0.008°
• γ: 93.55 ± 0.009°
• Cell volume: 511.44 ± 0.14 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0341
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes