Information card for entry 2220654

Structure parameters

• Chemical name: Bis{4-[(4<i>H</i>-1,2,4-triazol-4-yl)iminomethyl]pyridinium} diaquapentanitratocerate(III)
• Formula: C16 H20 Ce N15 O17
• Calculated formula: C16 H20 Ce N15 O17
• SMILES: c1c[nH+]ccc1/C=N/n1cnnc1.N1(=O)=[O][Ce]23(O1)(ON(=O)=O)(ON(=O)=[O]2)([OH2])(ON(=O)=O)(ON(=O)=[O]3)[OH2].c1c[nH+]ccc1/C=N/n1cnnc1
• Title of publication: Bis{4-[(4<i>H</i>-1,2,4-triazol-4-yl)iminomethyl]pyridinium} diaquapentanitratocerate(III)
• Authors of publication: Sun, Qiaozhen; Zheng, Feng; Sun, Xiaodan; Wang, Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: m124
• a: 10.322 ± 0.004 Å
• b: 16.126 ± 0.006 Å
• c: 17.595 ± 0.007 Å
• α: 90°
• β: 100.107 ± 0.004°
• γ: 90°
• Cell volume: 2883.3 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections included in the refinement: 0.0511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes