Information card for entry 2013428

Structure parameters

• Common name: Thioamide hydrazide of 4-N-methylamino-3-carbonic acid
• Chemical name: Thioamide hydrazide of 4-N-methylamino-3-carbonic acid
• Formula: C5 H8 N6 O S2
• Calculated formula: C5 H8 N6 O S2
• SMILES: S=C(NNC(=O)c1nsnc1NC)N
• Title of publication: 1-(4-Methylamino-1,2,5-thiadiazole-3-carbonyl)thiosemicarbazide
• Authors of publication: Fonari, Marina S.; Simonov, Yurii A.; Lipkowski, Janusz; Yavolovskii, Arkadii A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o491 - o493
• a: 4.66 ± 0.001 Å
• b: 7.288 ± 0.002 Å
• c: 14.868 ± 0.004 Å
• α: 95.28 ± 0.01°
• β: 91.97 ± 0.01°
• γ: 97.21 ± 0.01°
• Cell volume: 498.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0651
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes