Information card for entry 2213636

Structure parameters

• Chemical name: 6-Dichloromethyl-3-propyl-1,2,4-triazolo[3,4-b][1,3,4]thiadiazole
• Formula: C7 H8 Cl2 N4 S
• Calculated formula: C7 H8 Cl2 N4 S
• SMILES: s1c(nn2c1nnc2CCC)C(Cl)Cl
• Title of publication: 6-Dichloromethyl-3-propyl-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
• Authors of publication: Min Yu; Kang Zhang; Ke-De Qian; Li-Xue Zhang; Yu-Zhen Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2551 - o2551
• a: 21.116 ± 0.004 Å
• b: 5.1836 ± 0.0009 Å
• c: 19.781 ± 0.003 Å
• α: 90°
• β: 103.44 ± 0.003°
• γ: 90°
• Cell volume: 2105.9 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes