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Information card for entry 7151579
Preview
| Coordinates | 7151579.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C21 H16 Cl N9 |
|---|---|
| Calculated formula | C21 H16 Cl N9 |
| SMILES | Clc1nc(nc(n1)Nc1c(n2nccc2)cccc1)Nc1c(n2nccc2)cccc1 |
| Title of publication | Synthesis, structural determination and dynamic behavior of 2-chloro-4,6-bis(pyrazolylamino)-1,3,5-triazines |
| Authors of publication | Angel Díaz-Ortiz; José Elguero; Concepción Foces-Foces; Antonio de la Hoz; Andrés Moreno; Sergio Moreno; Ana Sánchez-Migallón; Gema Valiente |
| Journal of publication | Org. Biomol. Chem. |
| Year of publication | 2003 |
| Journal volume | 1 |
| Journal issue | 24 |
| Pages of publication | 4451 - 4457 |
| a | 8.0587 ± 0.0008 Å |
| b | 11.2534 ± 0.0011 Å |
| c | 22.104 ± 0.003 Å |
| α | 90° |
| β | 98.529 ± 0.013° |
| γ | 90° |
| Cell volume | 1982.4 ± 0.4 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| 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 | 0.054 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for all reflections | 0.062 |
| Weighted residual factors for all reflections included in the refinement | 0.055 |
| Goodness-of-fit parameter for all reflections | 0.984 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuK\α |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7151579.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151579.cif |
| 189239 | 2016-12-19 | cif/7/15/15/ Fixing misparsed chemical formula. |
7151579.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7151579.cif |
| 134158 | 2015-03-19 | cif/7/15/15/ (robertas@burundukas) Changed the value '1-06' of the tag '_geom_hbond_distance_DH' to the value '1.06'. |
7151579.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" |
7151579.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7151579.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151579.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
7151579.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7151579.cif |
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Users of the data should acknowledge the original authors of the
structural data.