Information card for entry 2100599

Structure parameters

• Formula: C12 D17 K3 N12 O16
• Calculated formula: C12 D17 K3 N12 O16
• SMILES: [K+].[K+].[K+].O=C1N(C(=O)[N-]C(=O)N1[2H])[2H].O=C1N(C(=O)N(C(=O)N1[2H])[2H])[2H].O=C1N(C(=O)[N-]C(=O)N1[2H])[2H].O=C1N(C(=O)[N-]C(=O)N1[2H])[2H].O([2H])[2H].O([2H])[2H].O([2H])[2H].O([2H])[2H]
• 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: 12.824 ± 0.002 Å
• b: 16.332 ± 0.003 Å
• c: 23.713 ± 0.004 Å
• α: 90°
• β: 97.514 ± 0.003°
• γ: 90°
• Cell volume: 4923.8 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0678
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.182
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No