Information card for entry 2015719

Structure parameters

• Chemical name: 1,3,5-trihydroxy-1,3,5-triazinane-2,4,6-trione dihydrate
• Formula: C3 H7 N3 O8
• Calculated formula: C3 H7 N3 O8
• SMILES: C1(=O)N(C(=O)N(C(=O)N1O)O)O.O.O
• Title of publication: Cyclic trihydroxamic acid derivatives
• Authors of publication: Đilović, Ivica; Matković-Čalogović, Dubravka; Kos, Ivan; Biruš, Mladen; Jadrijević-Mladar Takač, Milena
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o45 - o47
• a: 7.5109 ± 0.0012 Å
• b: 11.9244 ± 0.0017 Å
• c: 8.1794 ± 0.0012 Å
• α: 90°
• β: 98.405 ± 0.013°
• γ: 90°
• Cell volume: 724.7 ± 0.19 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No