Information card for entry 2219232

Structure parameters

• Chemical name: Poly[aqua[μ-N'-(carboxymethyl)ethylenediamine-N,N,N'-triacetato]neodymium(III)]
• Formula: C10 H15 N2 Nd O9
• Calculated formula: C10 H15 N2 Nd O9
• SMILES: [Nd]1234567([N](CC(=O)O2)(CC(=O)[O]5[Nd]2589%10([N](CC(=O)O5)(CC(=O)[O]6%10)CC[N]2(CC(=[O]8)O)CC(=[O]9)O[Nd]25689%10([O]%11[Nd]%12%13%14%15([N](CC(=O)O%13)(CC%11=O)CC[N]%12(CC(=[O]%14)O)CC(=[O]%15)O7)([OH2])[O]%10C(=O)C[N]2(CC(=O)O6)CC[N]5(CC(=[O]8)O)CC(=O)O9)[OH2])[OH2])CC[N]1(CC(=[O]3)O)CC(=O)O4)[OH2]
• Title of publication: Poly[aqua[μ-<i>N</i>'-(carboxymethyl)ethylenediamine-<i>N</i>,<i>N</i>,<i>N</i>'-triacetato]neodymium(III)]
• Authors of publication: Huang, Xiao-Hui; Xu, Xiao-Hong; Pan, Wei-Bo; Zeng, Rong-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: m1194
• a: 6.642 ± 0.0003 Å
• b: 14.7273 ± 0.0006 Å
• c: 26.0161 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2544.86 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0241
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.0409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes