Information card for entry 2019257

Structure parameters

• Chemical name: Triaquatris(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylato)neodymium(III) trihydrate
• Formula: C15 H21 N6 Nd O18
• Calculated formula: C15 H21 N6 Nd O18
• SMILES: [Nd]123([O]=C4NC(=O)NC=C4C(=O)O1)([O]=C1NC(=O)NC=C1C(=O)O2)([O]=C1C(=CNC(=O)N1)C(=O)O3)([OH2])([OH2])[OH2].O.O.O
• Title of publication: A dense hydrogen-bonding network and an unusually large packing index in triaquatris(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylato)neodymium(III) trihydrate
• Authors of publication: Atria, Ana María; Garland, Maria Teresa; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: 1378 - 1382
• a: 6.7298 ± 0.0004 Å
• b: 11.4266 ± 0.0007 Å
• c: 15.2522 ± 0.001 Å
• α: 90°
• β: 102.292 ± 0.001°
• γ: 90°
• Cell volume: 1145.99 ± 0.12 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0217
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections included in the refinement: 0.0467
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No