Information card for entry 4312227

Structure parameters

• Common name: yttrium potassium squarate hexahydrate
• Formula: C24 H28 K2 O36 Y2
• Calculated formula: C24 H28 K2 O36 Y2
• SMILES: [Y]1(OC2C(=O)C(=O)C=2O[Y](OC2C(=O)C(=O)C=2O1)([OH2])([OH2])([OH2])([OH2])([OH2])[OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[K+].[K+].C1(=C(C(=O)C1=O)O)O.C1(=O)C(=O)C(=C1[O-])[O-].C1(=C(C(=O)C1=O)O)O.C1(=O)C(=O)C(=C1[O-])[O-]
• Title of publication: Synthesis, Crystal Structure from Single-Crystal and Powder X-ray Diffraction Data, and Thermal Behavior of Mixed Potassium Lanthanide Squarates: Thermal Transformations of Layered [Ln(H2O)6]K(H2C4O4)(C4O4)2 into Pillared LnK(C4O4)2 (Ln = Y, La, Gd, Er)
• Authors of publication: Nathalie Mahé; Thierry Bataille
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 8379 - 8386
• a: 8.3341 ± 0.0002 Å
• b: 37.7094 ± 0.0009 Å
• c: 11.7195 ± 0.0003 Å
• α: 90°
• β: 90.3959 ± 0.0009°
• γ: 90°
• Cell volume: 3683.05 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0998
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.1796
• Weighted residual factors for all reflections included in the refinement: 0.1907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No