Information card for entry 2230610

Structure parameters

• Common name: N-1,3-thiazol-2-yl-urea phosphate
• Chemical name: 2-ureido-1,3-thiazol-3-ium dihydrogen phosphate
• Formula: C4 H8 N3 O5 P S
• Calculated formula: C4 H8 N3 O5 P S
• SMILES: s1c(NC(=O)N)[nH+]cc1.P(=O)([O-])(O)O
• Title of publication: 2-Ureido-1,3-thiazol-3-ium dihydrogen phosphate
• Authors of publication: Gubina, Kateryna; Shatrava, Iuliia; Ovchynnikov, Vladimir; Amirkhanov, Vladimir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1607
• a: 11.9038 ± 0.0011 Å
• b: 9.7936 ± 0.001 Å
• c: 8.1914 ± 0.0012 Å
• α: 90°
• β: 97.231 ± 0.009°
• γ: 90°
• Cell volume: 947.37 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0467
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes