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Information card for entry 2103125
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| Coordinates | 2103125.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | hydrogen-[(2,4-diaminopyrimidin-1-io)methyl]phosphonate monohydrate |
|---|---|
| Chemical name | hydrogen-[(2,4-diaminopyrimidin-1-io)methyl]phosphonate monohydrate |
| Formula | C5 H11 N4 O4 P |
| Calculated formula | C5 H11 N4 O4 P |
| SMILES | P(=O)([O-])(O)C[n+]1c(N)nc(N)cc1.O |
| Title of publication | Charge density study of hydrogen-[(2,4-diaminopyrimidin-1-io)methyl]phosphonate monohydrate |
| Authors of publication | Slouf, Miroslav; Holy, Antonin; Petricek, Vaclav; Cisarova, Ivana |
| Journal of publication | Acta Crystallographica, Section B |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 1 |
| Pages of publication | 519 - 529 |
| a | 5.8389 ± 0.0002 Å |
| b | 19.3579 ± 0.0005 Å |
| c | 8.0338 ± 0.0003 Å |
| α | 90° |
| β | 97.203 ± 0.002° |
| γ | 90° |
| Cell volume | 900.88 ± 0.05 Å3 |
| Cell temperature | 105 ± 0.1 K |
| Ambient diffraction temperature | 105 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0741 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0235 |
| Weighted residual factors for all reflections included in the refinement | 0.0215 |
| Goodness-of-fit parameter for significantly intense reflections | 1.58 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.37 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176768 (current) | 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. |
2103125.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2103125.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2103125.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2103125.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
2103125.cif |
| 361 | 2008-04-19 | Adding files from the Acta-Cryst-B-2002-03/ deposition. |
2103125.cif |
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