Information card for entry 2022838

Structure parameters

• Chemical name: 2-Amino-5-{(1<i>E</i>)-1-[(carbamothioylamino)imino]ethyl}-4-methyl-1,3-thiazol-3-ium chloride monohydrate
• Formula: C7 H14 Cl N5 O S2
• Calculated formula: C7 H14 Cl N5 O S2
• SMILES: c1(N)[nH+]c(c(C(=N\NC(=S)N)\C)s1)C.[Cl-].O
• Title of publication: Crystal structure and Hirshfeld surface analysis of 2-amino-5-{(1E)-1-[(carbamothioylamino)imino]ethyl}-4-methyl-1,3-thiazol-3-ium chloride monohydrate
• Authors of publication: Huseynov, Elnur Z.; Akkurt, Mehmet; Brito, Ivan; Bhattarai, Ajaya; Naghiyev, Farid N.; Asadov, Khammed A.; Maharramov, Abel M.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 9
• a: 6.3279 ± 0.0004 Å
• b: 7.7816 ± 0.0006 Å
• c: 14.1342 ± 0.001 Å
• α: 77.191 ± 0.003°
• β: 83.66 ± 0.003°
• γ: 67.86 ± 0.002°
• Cell volume: 628.35 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes