Information card for entry 2020729

Structure parameters

• Chemical name: Ethylenediaminium 2,2'-thiodiacetate
• Formula: C6 H14 N2 O4 S
• Calculated formula: C6 H14 N2 O4 S
• SMILES: C(=O)(CSCC(=O)[O-])[O-].C(C[NH3+])[NH3+]
• 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: 10.9626 ± 0.0005 Å
• b: 10.2601 ± 0.0004 Å
• c: 8.7673 ± 0.0004 Å
• α: 90°
• β: 91.421 ± 0.002°
• γ: 90°
• Cell volume: 985.82 ± 0.07 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes