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Information card for entry 2239402
Preview
| Coordinates | 2239402.cif |
|---|---|
| Structure factors | 2239402.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Methylphosphonic acid |
|---|---|
| Formula | C H5 O3 P |
| Calculated formula | C H5 O3 P |
| SMILES | P(=O)(O)(O)C |
| Title of publication | Methylphosphonic acid, CH~3~PO(OH)~2~ |
| Authors of publication | Reuter, Hans; Reichelt, Martin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o353 |
| a | 15.1015 ± 0.0008 Å |
| b | 5.7704 ± 0.0003 Å |
| c | 9.9549 ± 0.0006 Å |
| α | 90° |
| β | 108.262 ± 0.002° |
| γ | 90° |
| Cell volume | 823.79 ± 0.08 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0322 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.0817 |
| Weighted residual factors for all reflections included in the refinement | 0.087 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239402.cif 2239402.hkl |
| 181894 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239402.cif 2239402.hkl |
| 181313 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/94. |
2239402.cif 2239402.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239402.cif 2239402.hkl |
| 110685 | 2014-04-19 | cif/ hkl/ Adding structures of 2239402 via cif-deposit CGI script. |
2239402.cif 2239402.hkl |
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Users of the data should acknowledge the original authors of the
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