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Information card for entry 7024306
Preview
| Coordinates | 7024306.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | hydrogen phosphono(1,3-thiazol-3-ium-2-ylamino)methylphosphonate |
|---|---|
| Formula | C4 H8 N2 O6 P2 S |
| Calculated formula | C4 H8 N2 O6 P2 S |
| SMILES | s1c(NC(P(=O)([O-])O)P(=O)(O)O)[nH+]cc1 |
| Title of publication | Specificity of the zinc(II), magnesium(II) and calcium(II) complexation by (pyridin-2-yl)aminomethane-1,1-diphosphonic acids and related 1,3-(thiazol-2-yl) and 1,3-(benzothiazol-2-yl) derivatives. |
| Authors of publication | Matczak-Jon, Ewa; Kowalik-Jankowska, Teresa; Slepokura, Katarzyna; Kafarski, Paweł; Rajewska, Anna |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2010 |
| Journal volume | 39 |
| Journal issue | 5 |
| Pages of publication | 1207 - 1221 |
| a | 7.354 ± 0.002 Å |
| b | 9.51 ± 0.003 Å |
| c | 13.547 ± 0.004 Å |
| α | 90° |
| β | 91.64 ± 0.02° |
| γ | 90° |
| Cell volume | 947 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0428 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0944 |
| Weighted residual factors for all reflections included in the refinement | 0.097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7024306.cif |
| 179948 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/43. |
7024306.cif |
| 92375 | 2014-01-12 | cif/ Adding structures of 7024306, 7024307 via cif-deposit CGI script. |
7024306.cif |
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Users of the data should acknowledge the original authors of the
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