Information card for entry 2019249

Structure parameters

• Chemical name: Poly[4-aminopyridinium [diaqua[μ~3~-5-(carboxylatomethoxy)benzene-1,3-dicarboxylato]cadmium(II)] dihydrate]
• Formula: C15 H20 Cd N2 O11
• Calculated formula: C15 H20 Cd N2 O11
• SMILES: [Cd]123([OH2])([OH2])[O]=C(O1)c1cc(cc(c1)C(=O)[O-])OCC(=O)O[Cd]1([OH2])([OH2])[O]=C(O1)c1cc(OCC(=O)O2)cc(c1)C(=O)O[Cd]12([OH2])([OH2])OC(=O)COc4cc(cc(c4)C(=O)O3)C3=[O][Cd]([OH2])([OH2])(O3)OC(=O)COc3cc(C(=[O]2)O1)cc(c3)C(=O)[O-].Nc1cc[nH+]cc1.Nc1cc[nH+]cc1.O.O.O.O.Nc1cc[nH+]cc1.O.O.O.O.Nc1cc[nH+]cc1
• Title of publication: A novel one-dimensional tubular cadmium(II) coordination polymer based on 5-(carboxylatomethoxy)benzene-1,3-dicarboxylate containing 4-aminopyridinium ions
• Authors of publication: Wang, Peng; Zhao, Ying; Chen, Yong; Kou, Xiao-Yan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: 1340 - 1343
• a: 7.633 ± 0.0009 Å
• b: 22.831 ± 0.003 Å
• c: 12.5639 ± 0.0012 Å
• α: 90°
• β: 124.061 ± 0.005°
• γ: 90°
• Cell volume: 1813.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0299
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No