Information card for entry 2013647

Structure parameters

• Chemical name: Ammonium [(carboxymethyl)thio]acetate
• Formula: C4 H9 N O4 S
• Calculated formula: C4 H9 N O4 S
• SMILES: C(=O)(CSCC(=O)[O-])O.[NH4+]
• Title of publication: Pseudosymmetry in ammonium [(carboxymethyl)sulfanyl]acetate
• Authors of publication: Maurin, Jan K.; Pawłowski, Michał; Czarnocki, Zbigniew
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o656 - o658
• a: 7.0429 ± 0.0008 Å
• b: 4.8135 ± 0.0006 Å
• c: 10.9047 ± 0.0012 Å
• α: 90°
• β: 96.885 ± 0.003°
• γ: 90°
• Cell volume: 367.01 ± 0.07 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes