Information card for entry 2100597

Structure parameters

• Formula: C3 H K2 N3 O3
• Calculated formula: C3 H K2 N3 O3
• SMILES: [K+].[O-]c1[nH]c(=O)nc([O-])n1.[K+]
• 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: 13.062 ± 0.004 Å
• b: 6.62 ± 0.002 Å
• c: 6.817 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 589.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No