Information card for entry 2212164

Structure parameters

• Chemical name: 1-[(2-Chlorothiazol-5-yl)methyl]-N'-[2-(2,4-dichlorophenoxy)acetyl]- 5-methyl-1H-1,2,3-triazole-4-carbohydrazide
• Formula: C16 H13 Cl3 N6 O3 S
• Calculated formula: C16 H13 Cl3 N6 O3 S
• SMILES: c1(Cl)ncc(Cn2c(c(C(=O)NNC(=O)COc3c(cc(cc3)Cl)Cl)nn2)C)s1
• Title of publication: 1-[(2-Chlorothiazol-5-yl)methyl]-<i>N</i>'-[2-(2,4-dichlorophenoxy)acetyl]-5-methyl-1<i>H</i>-1,2,3-triazole-4-carbohydrazide
• Authors of publication: Man Yan; De-Qing Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o953 - o954
• a: 13.7699 ± 0.0013 Å
• b: 15.1323 ± 0.0015 Å
• c: 10.3635 ± 0.0017 Å
• α: 90°
• β: 112.105 ± 0.001°
• γ: 90°
• Cell volume: 2000.7 ± 0.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 6
• 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: 0.0722
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes