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Information card for entry 7052518
Preview
| Coordinates | 7052518.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H12 Cl N3 O4 |
|---|---|
| Calculated formula | C12 H12 Cl N3 O4 |
| SMILES | c1(=O)n(c(cc(C)[nH+]1)C)c1ccc(Cl)cc1.N(=O)(=O)[O-] |
| 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 | 26.88 ± 0.003 Å |
| b | 6.348 ± 0.001 Å |
| c | 8.102 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1382.5 ± 0.3 Å3 |
| Cell temperature | 296.2 K |
| Ambient diffraction temperature | 296.2 K |
| Number of distinct elements | 5 |
| 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 | 0.0593 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for all reflections | 0.063 |
| Weighted residual factors for all reflections included in the refinement | 0.063 |
| Goodness-of-fit parameter for all reflections | 2.895 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.9 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180079 (current) | 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. |
7052518.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" |
7052518.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052518.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052518.cif |
| 3925 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 7052518 via cif-deposit CGI script. |
7052518.cif |
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Users of the data should acknowledge the original authors of the
structural data.