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Information card for entry 2238161
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| Coordinates | 2238161.cif |
|---|---|
| Structure factors | 2238161.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl <i>N</i>-(dimethoxyphosphoryl)carbamate |
|---|---|
| Formula | C4 H10 N O5 P |
| Calculated formula | C4 H10 N O5 P |
| SMILES | P(=O)(OC)(OC)NC(=O)OC |
| Title of publication | Methyl <i>N</i>-(dimethoxyphosphoryl)carbamate |
| Authors of publication | Ovchynnikov, Vladimir |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1188 - o1189 |
| a | 6.441 ± 0.001 Å |
| b | 7.018 ± 0.001 Å |
| c | 9.298 ± 0.002 Å |
| α | 99.05 ± 0.03° |
| β | 96.7 ± 0.03° |
| γ | 100.54 ± 0.03° |
| Cell volume | 403.46 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0505 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1319 |
| Weighted residual factors for all reflections included in the refinement | 0.1333 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71069 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. |
2238161.cif 2238161.hkl |
| 181303 | 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 2/23/81. |
2238161.cif 2238161.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. |
2238161.cif 2238161.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2238161.cif 2238161.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238161.cif 2238161.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238161.cif 2238161.hkl |
| 87408 | 2013-08-27 | cif/ Adding structures of 2238161 via cif-deposit CGI script. |
2238161.cif |
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Users of the data should acknowledge the original authors of the
structural data.