Information card for entry 2311206

Structure parameters

• Chemical name: 5-[(2-Methyl-4-nitro-1<i>H</i>-imidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
• Formula: C7 H8 N6 O2 S
• Calculated formula: C7 H8 N6 O2 S
• SMILES: s1c(nnc1Cn1cc(nc1C)N(=O)=O)N
• Title of publication: 5-[(2-Methyl-4-nitro-1H-imidazol-1-yl)meth-yl]-1,3,4-thia-diazol-2-amine.
• Authors of publication: Usha, M. K.; Madan Kumar, S.; Vidyashree Jois, H. S.; Kalluraya, B.; Lokanath, N. K.; Revannasiddaiah, D.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 12
• Pages of publication: o1825
• a: 7.803 ± 0.0015 Å
• b: 8.275 ± 0.0016 Å
• c: 8.3596 ± 0.0016 Å
• α: 100.945 ± 0.008°
• β: 92.379 ± 0.008°
• γ: 105.911 ± 0.007°
• Cell volume: 507.15 ± 0.17 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0849
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.2028
• Weighted residual factors for all reflections included in the refinement: 0.2062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No