Information card for entry 2109073

Structure parameters

• Common name: cyanuric acid dihydrate
• Chemical name: 1,3,5-triazine-2,4,6-triol
• Formula: C3 H7 N3 O5
• Calculated formula: C3 H7 N3 O5
• SMILES: C1(=O)NC(=O)NC(=O)N1.O.O
• Title of publication: New refinement strategies for a pseudoatom databank – toward rapid electrostatic interaction energy estimations
• Authors of publication: Bojarowski, Sławomir Antonii; Gruza, Barbara; Trzybiński, Damian; Kamiński, Radosław; Hoser, Anna Agnieszka; Kumar, Prashant; Woźniak, Krzysztof; Dominiak, Paulina Maria
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 6
• a: 8.6385 ± 0.0001 Å
• b: 6.6817 Å
• c: 11.6069 ± 0.0001 Å
• α: 90°
• β: 107.466 ± 0.001°
• γ: 90°
• Cell volume: 639.061 ± 0.01 ų
• Cell temperature: 100 ± 0.11 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.017
• Residual factor for significantly intense reflections: 0.017
• Weighted residual factors for all reflections included in the refinement: 0.034
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes