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Information card for entry 7207139
Preview
| Coordinates | 7207139.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C3 H7 N3 O3 S |
|---|---|
| Calculated formula | C3 H7 N3 O3 S |
| SMILES | S(=O)(=O)([O-])c1c[nH]nc1.[NH4+] |
| Title of publication | Mapping the supramolecular chemistry of pyrazole-4-sulfonate: layered inorganic–organic networks with Zn2+, Cd2+, Ag+, Na+ and NH4+, and their use in copper anticorrosion protective films |
| Authors of publication | Fernando, Isurika R.; Jianrattanasawat, Sarut; Daskalakis, Nikos; Demadis, Konstantinos D.; Mezei, Gellert |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 3 |
| Pages of publication | 908 |
| a | 8.9194 ± 0.0017 Å |
| b | 7.2408 ± 0.0014 Å |
| c | 11.226 ± 0.002 Å |
| α | 90° |
| β | 101.787 ± 0.003° |
| γ | 90° |
| Cell volume | 709.7 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0302 |
| Residual factor for significantly intense reflections | 0.0293 |
| Weighted residual factors for significantly intense reflections | 0.0802 |
| Weighted residual factors for all reflections included in the refinement | 0.081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7207139.cif |
| 180402 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/71. |
7207139.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7207139.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7207139.cif |
| 32487 | 2012-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7207135, 7207136, 7207137, 7207138, 7207139 via cif-deposit CGI script. |
7207139.cif |
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