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Information card for entry 4509947
Preview
| Coordinates | 4509947.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H22 N10 O12 Zn2 |
|---|---|
| Calculated formula | C16 H22 N10 O12 Zn2 |
| SMILES | c1nc(c2c3[n]1[Zn]145(OC(=O)CC(=O)[O]5[Zn]5([n]6cnc(c7c6[n]1c[nH]7)N)([n]3c[nH]2)([OH2])[O]4C(=O)CC(=O)O5)[OH2])N.O.O |
| Title of publication | Metallo-Supramolecular Structures by Self-Assembly through Weak Interactions in Mixed Ligand Metal Complexes of Adenine and Malonate |
| Authors of publication | El Bakkali, H.; Castiñeiras, A.; García-Santos, I.; González-Pérez, J. M.; Niclós-Gutiérrez, J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 1 |
| Pages of publication | 249 |
| a | 7.0521 ± 0.0003 Å |
| b | 10.505 ± 0.0003 Å |
| c | 16.0669 ± 0.0006 Å |
| α | 90° |
| β | 90.121 ± 0.002° |
| γ | 90° |
| Cell volume | 1190.27 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0276 |
| Residual factor for significantly intense reflections | 0.0224 |
| Weighted residual factors for significantly intense reflections | 0.0511 |
| Weighted residual factors for all reflections included in the refinement | 0.0525 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4509947.cif |
| 179635 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/99. |
4509947.cif |
| 104144 | 2014-03-10 | cif/ Adding structures of 4509947 via cif-deposit CGI script. |
4509947.cif |
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Users of the data should acknowledge the original authors of the
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