Information card for entry 2100596

Structure parameters

• Formula: C3 H4 K N3 O4
• Calculated formula: C3 H4 K N3 O4
• SMILES: [K+].O=C1NC(=O)[N-]C(=O)N1.O
• Title of publication: Stoichiometry-dependent structures: an X-ray and neutron single-crystal diffraction study of the effect of reaction stoichiometry on the crystalline products formed in the potassium‒cyanurate system
• Authors of publication: G. S. Nichol; W. Clegg; M. J. Gutmann; D. M. Tooke
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: 798 - 807
• a: 11.037 ± 0.002 Å
• b: 16.419 ± 0.003 Å
• c: 7.1497 ± 0.0014 Å
• α: 90°
• β: 103.68 ± 0.03°
• γ: 90°
• Cell volume: 1258.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No