Information card for entry 2224361

Structure parameters

• Chemical name: 5-(3-Nitrobenzyl)-1,3,4-thiadiazol-2-amine
• Formula: C9 H8 N4 O2 S
• Calculated formula: C9 H8 N4 O2 S
• SMILES: s1c(nnc1Cc1cc(N(=O)=O)ccc1)N
• Title of publication: 5-(3-Nitrobenzyl)-1,3,4-thiadiazol-2-amine
• Authors of publication: Carvalho, Samir A.; de Feitosa, Larisse O.; da Silva, Edson F.; Tiekink, Edward R. T.; Wardell, James L.; Wardell, Solange M. S. V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3200 - o3201
• a: 5.0878 ± 0.0002 Å
• b: 5.6213 ± 0.0003 Å
• c: 17.8035 ± 0.0009 Å
• α: 80.98 ± 0.003°
• β: 85.677 ± 0.003°
• γ: 79.855 ± 0.003°
• Cell volume: 494.42 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.042
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes