Information card for entry 2006230

Structure parameters

• Chemical name: Potassium 3-Dithiocarboxy-3-Aza-5-Amino Pentanoate Dihydrate
• Formula: C5 H13 K N2 O4 S2
• Calculated formula: C5 H12 K N2 O4 S2
• SMILES: [K+].SC(=S)N(CCN)CC(=O)[O-].O.O
• Title of publication: Potassium 3-Dithiocarboxy-3-aza-5-aminopentanoate Dihydrate
• Authors of publication: Bogdan Prelesnik; Katarina Andjelković; Zorica Marković; Tibor Sabo; Srećko Trifunović
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 719 - 720
• a: 13.8156 ± 0.0012 Å
• b: 6.947 ± 0.002 Å
• c: 12.4225 ± 0.0014 Å
• α: 90°
• β: 111.66 ± 0.01°
• γ: 90°
• Cell volume: 1108.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.041
• Goodness-of-fit parameter for significantly intense reflections: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No