Information card for entry 2201001

Structure parameters

• Chemical name: Aminoethyldithiocarbamic acid
• Formula: C3 H8 N2 S2
• Calculated formula: C3 H8 N2 S2
• SMILES: S=C([S-])NCC[NH3+]
• Title of publication: <i>N</i>-(2-Aminoethyl)dithiocarbamic acid
• Authors of publication: Yamin, Bohari M.; Kadir, Maisara A.; Zin, Mazni Zuraida M.; Usman, Anwar; Ibrahim, Abdul Razak; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o293 - o295
• a: 7.0173 ± 0.0003 Å
• b: 10.2294 ± 0.0004 Å
• c: 8.7064 ± 0.0004 Å
• α: 90°
• β: 92.561 ± 0.002°
• γ: 90°
• Cell volume: 624.35 ± 0.05 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: 0.072
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes