Information card for entry 8102564

Structure parameters

• Chemical name: triaqua di-4-hydroxypyridine 2,6-dicarboxylate mono-neodymium(III), 4-hydroxypyridine, dihydrate, [Nd(C~7~H~3~NO~5~)~2~(C~5~H~6~NO).3H~2~O].2H~2~O
• Formula: C19 H22 N3 Nd O16
• Calculated formula: C19 H22 N3 Nd O16
• SMILES: [Nd]1234(OC(=O)c5[n]3c(cc(O)c5)C(=O)O1)(OC(=O)c1[n]4c(cc(O)c1)C(=O)O2)([OH2])([OH2])[OH2].Oc1cc[nH+]cc1.O.O
• Title of publication: Crystal structure of 4-hydroxypyridinium triaqua-bis(4-hydroxypyridine-2,6-dicarboxylato)neodymium(III) dihydrate, [C5H6NO][Nd(C7H3NO5)2(H2O)3] · 2H2O
• Authors of publication: Xun Feng; Qing-Lei Meng; Xin-Ge Shi; Qian Sun; Li-Ya Wang; Zhong Li
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 4
• Pages of publication: 658
• a: 11.3472 ± 0.0016 Å
• b: 10.8569 ± 0.0016 Å
• c: 19.514 ± 0.003 Å
• α: 90°
• β: 92.927 ± 0.002°
• γ: 90°
• Cell volume: 2400.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No