Information card for entry 4127791

Structure parameters

• Formula: C3 H5 K Li N3 O5
• Calculated formula: C3 K Li N3 O5
• SMILES: c1([O-])nc(nc([O-])n1)[O-].[K+].O.O.[Li+]
• Title of publication: KLi(HC₃N₃O₃)·2H₂O: Solvent-drop Grinding Method toward the Hydro-isocyanurate Nonlinear Optical Crystal.
• Authors of publication: Lin, Donghong; Luo, Min; Lin, Chensheng; Xu, Feng; Ye, Ning
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 8
• Pages of publication: 3390 - 3394
• a: 15.387 ± 0.006 Å
• b: 3.6524 ± 0.0016 Å
• c: 12.755 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 716.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No