Information card for entry 2227179

Structure parameters

• Chemical name: 4-(4-Pyridyl)pyridinium pentaaqua(pyridazine-4,5-dicarboxylato)praseodymate(III)
• Formula: C22 H23 N6 O13 Pr
• Calculated formula: C22 H23 N6 O13 Pr
• SMILES: c1(c(cnnc1)C(=O)[O-])C1=[O][Pr]2(O1)([OH2])([OH2])([O]=C(c1c(cnnc1)C(=O)[O-])O2)([OH2])([OH2])[OH2].c1(c2ccncc2)cc[nH+]cc1
• Title of publication: 4-(4-Pyridyl)pyridinium pentaaqua(pyridazine-4,5-dicarboxylato)praseodymate(III)
• Authors of publication: Zhang, Zhen-Qin; Xue, Xiao-Dong; Yao, Bi-Xia; Ji, Xing; Jiang, Hui-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: m1288
• a: 11.2726 ± 0.0017 Å
• b: 12.0023 ± 0.0018 Å
• c: 9.5266 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1288.9 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0241
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes