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Information card for entry 2020654
Preview
| Coordinates | 2020654.cif |
|---|---|
| Structure factors | 2020654.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(3-amino-4-carboxybenzenesulfonato-κ<i>O</i>^1^)diaquabis{<i>N</i>,<i>N</i>'-bis[(pyridin-4-yl)methyl]oxamide-κ<i>N</i>}cadmium(II)‒<i>N</i>,<i>N</i>'-bis[(pyridin-4-yl)methyl]oxamide‒water (1/1/4) |
|---|---|
| Formula | C56 H66 Cd N14 O22 S2 |
| Calculated formula | C56 H66 Cd N14 O22 S2 |
| SMILES | c1(c(ccc(c1)S(=O)(=O)O[Cd]([OH2])([n]1ccc(cc1)CNC(=O)C(=O)NCc1ccncc1)([n]1ccc(cc1)CNC(=O)C(=O)NCc1ccncc1)(OS(=O)(=O)c1ccc(c(c1)C(=O)O)N)[OH2])N)C(=O)O.N(Cc1ccncc1)C(=O)C(=O)NCc1ccncc1.O.O.O.O |
| Title of publication | Synthesis and characterization of a cadmium(II)‒organic supramolecular coordination compound based on the multifunctional 2-amino-5-sulfobenzoic acid ligand |
| Authors of publication | Yuan, Gan-Yin; Zhang, Lei; Wang, Meng-Jie; Zhang, Kou-Lin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 12 |
| Pages of publication | 939 - 946 |
| a | 10.8873 ± 0.0012 Å |
| b | 11.4736 ± 0.0012 Å |
| c | 13.4521 ± 0.0015 Å |
| α | 87.806 ± 0.003° |
| β | 88.438 ± 0.003° |
| γ | 69.247 ± 0.003° |
| Cell volume | 1570 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0377 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0754 |
| Weighted residual factors for all reflections included in the refinement | 0.0792 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.948 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189968 (current) | 2017-01-06 | cif/ Updating files of 2020654 Original log message: Adding full bibliography for 2020654.cif. |
2020654.cif 2020654.hkl |
| 187826 | 2016-11-05 | cif/ hkl/ Adding structures of 2020654 via cif-deposit CGI script. |
2020654.cif 2020654.hkl |
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