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Information card for entry 2228519
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| Coordinates | 2228519.cif |
|---|---|
| Structure factors | 2228519.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-1-(2-carboxylatoethyl)pyrimidin-1-ium monohydrate |
|---|---|
| Formula | C7 H11 N3 O3 |
| Calculated formula | C7 H11 N3 O3 |
| SMILES | O=C([O-])CC[n+]1c(nccc1)N.O |
| Title of publication | 2-Amino-1-(2-carboxylatoethyl)pyrimidin-1-ium monohydrate |
| Authors of publication | Sparrow, Christopher R.; Walker, Jr, Edwin H.; Fronczek, Frank R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3156 - o3157 |
| a | 10.075 ± 0.002 Å |
| b | 15.576 ± 0.005 Å |
| c | 10.81 ± 0.003 Å |
| α | 90° |
| β | 107.741 ± 0.016° |
| γ | 90° |
| Cell volume | 1615.7 ± 0.8 Å3 |
| Cell temperature | 90 ± 0.5 K |
| Ambient diffraction temperature | 90 ± 0.5 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 | 0.089 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.103 |
| Weighted residual factors for all reflections included in the refinement | 0.119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181206 (current) | 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 2/22/85. |
2228519.cif 2228519.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. |
2228519.cif 2228519.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228519.cif 2228519.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. | 2228519.cif 2228519.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228519.cif 2228519.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228519.cif 2228519.hkl |
| 5795 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228512, 2228513, 2228514, 2228515, 2228516, 2228517, 2228518, 2228519, 2228520, 2228521 via cif-deposit CGI script. |
2228519.cif |
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Users of the data should acknowledge the original authors of the
structural data.