Information card for entry 4504946

Structure parameters

• Common name: cyanuric acid dihydrate
• Formula: C3 H7 N3 O5
• Calculated formula: C3 H7 N3 O5
• SMILES: C1(=O)NC(=O)NC(=O)N1.O.O
• Title of publication: Investigating Unused Hydrogen Bond Acceptors Using Known and Hypothetical Crystal Polymorphism
• Authors of publication: Lewis, Thomas C.; Tocher, Derek A.; Price, Sarah L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 983
• a: 12.278 ± 0.002 Å
• b: 6.6757 ± 0.0011 Å
• c: 8.6678 ± 0.0014 Å
• α: 90°
• β: 115.239 ± 0.002°
• γ: 90°
• Cell volume: 642.63 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No