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Information card for entry 2105299
Preview
| Coordinates | 2105299.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | potassium hydrogen phosphoglycolate |
|---|---|
| Formula | C2 H4 K O6 P |
| Calculated formula | C2 H4 K O6 P |
| SMILES | [K+].P(=O)(OCC(=O)O)(O)[O-] |
| Title of publication | Charge-density distribution in potassium dihydrogen phosphoglycolate – a comparison of phosphate and phosphonate groups |
| Authors of publication | Mermer, Adrian; Starynowicz, Przemysław |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | 625 - 635 |
| a | 7.842 ± 0.003 Å |
| b | 4.577 ± 0.003 Å |
| c | 8.56 ± 0.003 Å |
| α | 90° |
| β | 100.04 ± 0.02° |
| γ | 90° |
| Cell volume | 302.5 ± 0.3 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.042 |
| Residual factor for significantly intense reflections | 0.022 |
| Weighted residual factors for all reflections included in the refinement | 0.037 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2105299.cif |
| 201208 | 2017-09-24 | cif/ Removing the _symmetry_equiv_pos_* loops from entries 1542354, 2104869, 2104870, 2105299, 2221169, 2239860, 2310787, 2240938, 4030545, 4084480, 4084845, 4345557, 7111951, 7154122, 7223026 since identical information is alrady provided in the _space_group_symop_* loops. |
2105299.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105299.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105299.cif |
| 71250 | 2013-01-18 | cif/ Adding structures of 2105299 via cif-deposit CGI script. |
2105299.cif |
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Users of the data should acknowledge the original authors of the
structural data.