Information card for entry 2201354

Structure parameters

• Chemical name: 2-amino-5-propyl-1,3,4-thiadiazole
• Formula: C5 H9 N3 S
• Calculated formula: C5 H9 N3 S
• SMILES: s1c(nnc1CCC)N
• Title of publication: 2-Amino-5-propyl-1,3,4-thiadiazole
• Authors of publication: Roy Choudhury, Angshuman; Mruthyunjayaswamy, B. H. M.; Ijare, Omkar B.; Jadegoud, Y; Guru Row, T. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o1237 - o1238
• a: 10.181 ± 0.004 Å
• b: 6.766 ± 0.002 Å
• c: 11.114 ± 0.004 Å
• α: 90°
• β: 100.02 ± 0.01°
• γ: 90°
• Cell volume: 753.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0872
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.1913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes