Information card for entry 2217456

Structure parameters

• Chemical name: (μ-6-Oxido-4-oxo-1,2-dihydropyrimidine-5-carboxylato- κ^4^<i>O</i>^5^,<i>O</i>^6^:<i>O</i>^2^,<i>N</i>^3^)bis[aquabis(4-oxido- 2-oxo-1,2-dihydropyrimidin-3-ium-5-carboxylato- κ^2^<i>O</i>^4^,<i>O</i>^5^)(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')neodymium(III)] hexahydrate
• Formula: C49 H46 N14 Nd2 O28
• Calculated formula: C49 H34 N14 Nd2 O28
• Title of publication: (μ-6-Oxido-4-oxo-1,2-dihydropyrimidine-5-carboxylato-κ^4^<i>O</i>^5^,<i>O</i>^6^:<i>O</i>^2^,<i>N</i>^3^)bis[aquabis(4-oxido-2-oxo-1,2-dihydropyrimidin-3-ium-5-carboxylato-κ^2^<i>O</i>^4^,<i>O</i>^5^)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')neodymium(III)] hexahydrate
• Authors of publication: Xing, Hui-Hui; Chen, Zi-Lu; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: m419 - m420
• a: 10.198 ± 0.0007 Å
• b: 12.8896 ± 0.0009 Å
• c: 13.3383 ± 0.0009 Å
• α: 118.711 ± 0.001°
• β: 90.01 ± 0.001°
• γ: 108.612 ± 0.001°
• Cell volume: 1432.25 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes