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Information card for entry 2019249
Preview
| Coordinates | 2019249.cif |
|---|---|
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176760 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019249.cif |
| 91182 | 2013-12-09 | cif/ Adding structures of 2019249 via cif-deposit CGI script. |
2019249.cif |
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