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Information card for entry 7215671
Preview
| Coordinates | 7215671.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H10 Cl N5 O5 |
|---|---|
| Calculated formula | C7 H10 Cl N5 O5 |
| SMILES | [Cl-].O=c1[nH]c(nc([nH+]1)NCC(=O)O)NCC(=O)O |
| Title of publication | Coordination polymers based on a glycine-derivative ligand |
| Authors of publication | Vilela, Sérgio M. F.; Ananias, Duarte; Silva, Patrícia; Nolasco, Mariela; Carlos, Luís D.; de Zea Bermudez, Verónica; Rocha, João; Tomé, João P. C.; Almeida Paz, Filipe A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 35 |
| Pages of publication | 8119 |
| a | 11.2216 ± 0.0003 Å |
| b | 15.0063 ± 0.0004 Å |
| c | 6.8432 ± 0.0002 Å |
| α | 90° |
| β | 90.245 ± 0.002° |
| γ | 90° |
| Cell volume | 1152.35 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0657 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.0943 |
| Weighted residual factors for all reflections included in the refinement | 0.1056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7215671.cif |
| 180487 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/56. |
7215671.cif |
| 123392 | 2014-09-08 | cif/ Updating files of 7215670, 7215671, 7215672 Original log message: Adding full bibliography for 7215670--7215672.cif. |
7215671.cif |
| 112659 | 2014-05-03 | cif/ Adding structures of 7215670, 7215671, 7215672 via cif-deposit CGI script. |
7215671.cif |
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Users of the data should acknowledge the original authors of the
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