Information card for entry 2221497

Structure parameters

• Chemical name: Bis(2-aminothiazolium) succinate succinic acid solvate
• Formula: C14 H20 N4 O8 S2
• Calculated formula: C14 H20 N4 O8 S2
• SMILES: c1c[nH+]c(N)s1.C(=O)(O)CCC(=O)O.[O-]C(=O)CCC(=O)[O-].c1c[nH+]c(N)s1
• Title of publication: Bis(2-aminothiazolium) succinate succinic acid
• Authors of publication: Fun, Hoong-Kun; John, Jain; Jebas, Samuel Robinson; Balasubramanian, T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o744
• a: 10.168 ± 0.0002 Å
• b: 5.1012 ± 0.0001 Å
• c: 18.385 ± 0.0004 Å
• α: 90°
• β: 105.961 ± 0.001°
• γ: 90°
• Cell volume: 916.85 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0287
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes