Information card for entry 2232791

Structure parameters

• Common name: 2-aminothiazolium (1+) dihydrogen phosphate
• Chemical name: 2-Amino-1,3-thiazolium dihydrogen phosphate
• Formula: C3 H7 N2 O4 P S
• Calculated formula: C3 H7 N2 O4 P S
• SMILES: c1(N)[nH+]ccs1.OP(=O)([O-])O
• Title of publication: 2-Amino-1,3-thiazolium dihydrogen phosphate
• Authors of publication: Matulková, Irena; Cihelka, Jaroslav; Němec, Ivan; Pojarová, Michaela; Dušek, Michal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3410 - o3411
• a: 9.7581 ± 0.0002 Å
• b: 9.8826 ± 0.0002 Å
• c: 8.2794 ± 0.0001 Å
• α: 90°
• β: 90.68 ± 0.002°
• γ: 90°
• Cell volume: 798.37 ± 0.02 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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 all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes