Information card for entry 2020730

Structure parameters

• Chemical name: 2-Aminoanilinium 2-(carboxymethylsulfanyl)acetate
• Formula: C10 H14 N2 O4 S
• Calculated formula: C10 H14 N2 O4 S
• Title of publication: Hydrogen-bonded assemblies in the molecular crystals of 2,2'-thiodiacetic acid with ethylenediamine and <i>o</i>-phenylenediamine
• Authors of publication: Gomathi, V.; Theivarasu, C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 97 - 103
• a: 4.9006 ± 0.0004 Å
• b: 12.9808 ± 0.001 Å
• c: 18.9837 ± 0.0015 Å
• α: 90°
• β: 92.978 ± 0.008°
• γ: 90°
• Cell volume: 1205.99 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes