Information card for entry 2225223

Structure parameters

• Chemical name: (<i>E</i>)-1-[(2-Chloro-5-methylpyridin-3-yl)methylene]thiosemicarbazide
• Formula: C8 H9 Cl N4 S
• Calculated formula: C8 H9 Cl N4 S
• SMILES: Clc1ncc(cc1/C=N/NC(=S)N)C
• Title of publication: (<i>E</i>)-1-[(2-Chloro-5-methylpyridin-3-yl)methylene]thiosemicarbazide
• Authors of publication: Wang, Zhen; Ma, Yongqiang; Xu, Yan; Ling, Yun; Yang, Xinling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o604
• a: 8.776 ± 0.003 Å
• b: 15.523 ± 0.004 Å
• c: 7.54 ± 0.002 Å
• α: 90°
• β: 96.193 ± 0.016°
• γ: 90°
• Cell volume: 1021.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.043
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes