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Information card for entry 7052517
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| Coordinates | 7052517.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (1,2-dihydro-N-tolyl-4,6-dimethylpyrimidin-2-ones) HNO3 salt |
|---|---|
| Formula | C13 H15 N3 O4 |
| Calculated formula | C8.5 H12.5 N1.5 O2 |
| Title of publication | Crystal engineering of neutral N-arylpyrimidinones and their HCl and HNO3 adducts with a C‒H⋯O supramolecular synthon. Implications for non-linear optics |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2001 |
| Journal volume | 25 |
| Journal issue | 12 |
| Pages of publication | 1520 |
| a | 26.559 ± 0.003 Å |
| b | 6.373 ± 0.001 Å |
| c | 8.079 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1367.5 ± 0.3 Å3 |
| Cell temperature | 569.4 K |
| Ambient diffraction temperature | 569.4 K |
| Number of distinct elements | 4 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0644 |
| Residual factor for significantly intense reflections | 0.064 |
| Weighted residual factors for all reflections | 0.061 |
| Weighted residual factors for all reflections included in the refinement | 0.061 |
| Goodness-of-fit parameter for all reflections | 3.835 |
| Goodness-of-fit parameter for all reflections included in the refinement | 3.83 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193981 (current) | 2017-03-05 | cod/ (antanas@kurmis) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5006). The correction was mainly focused on removing misspelt versions of the '_geom_*' data items. |
7052517.cif |
| 192836 | 2017-03-03 | cif/7/ (antanas@echidna.ibt.lt) Changing the values of the '_atom_site_label' and related data items (e. g. '_atom_site_aniso_label') to match each other in order to relate data from different loops in entries 7052517, 7053423, 7053424, 7053425, 7102259, 7111207, 7150914, 7150915, 7150916, 7150917. |
7052517.cif |
| 180079 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/25. |
7052517.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7052517.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052517.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052517.cif |
| 3924 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 7052517 via cif-deposit CGI script. |
7052517.cif |
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Users of the data should acknowledge the original authors of the
structural data.