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Information card for entry 2228028
Preview
| Coordinates | 2228028.cif |
|---|---|
| Structure factors | 2228028.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (<i>R</i>)-(1-Ammonioethyl)phosphonate |
|---|---|
| Formula | C2 H8 N O3 P |
| Calculated formula | C2 H8 N O3 P |
| SMILES | P(=O)(O)([O-])[C@@H]([NH3+])C |
| Title of publication | (<i>R</i>)-(1-Ammonioethyl)phosphonate |
| Authors of publication | Fernandes, José A.; Almeida Paz, Filipe A.; Vilela, Sérgio M. F.; Tomé, João P. C.; Cavaleiro, José A. S.; Ribeiro-Claro, Paulo J. A.; Rocha, João |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o2271 - o2272 |
| a | 4.8256 ± 0.0001 Å |
| b | 10.3928 ± 0.0003 Å |
| c | 10.4668 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 524.93 ± 0.02 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0284 |
| Residual factor for significantly intense reflections | 0.0253 |
| Weighted residual factors for significantly intense reflections | 0.0682 |
| Weighted residual factors for all reflections included in the refinement | 0.0698 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2228028.cif 2228028.hkl |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228028.cif 2228028.hkl |
| 181201 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/80. |
2228028.cif 2228028.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228028.cif 2228028.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228028.cif 2228028.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2228028.cif 2228028.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228028.cif 2228028.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2228028.cif 2228028.hkl |
| 5065 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2228028 via cif-deposit CGI script. |
2228028.cif |
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Users of the data should acknowledge the original authors of the
structural data.