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Information card for entry 7205042
Preview
| Coordinates | 7205042.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2:3 Complex of TNB and Phenazene |
|---|---|
| Chemical name | 2:3 Complex of TNB and Phenazene |
| Formula | C24 H15 N6 O6 |
| Calculated formula | C24 H15 N6 O6 |
| Title of publication | C–H⋯O hydrogen bonds in molecular complexes of 1,3,5-trinitrobenzene with some N-heterocycles |
| Authors of publication | Thallapally, Praveen K.; Katz, A. K.; Carrell, H. L.; Desiraju, Gautam R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2003 |
| Journal volume | 5 |
| Journal issue | 18 |
| Pages of publication | 87 |
| a | 7.0781 ± 0.0014 Å |
| b | 9.7139 ± 0.0019 Å |
| c | 15.787 ± 0.003 Å |
| α | 86.83 ± 0.03° |
| β | 88.33 ± 0.03° |
| γ | 83.08 ± 0.03° |
| Cell volume | 1075.6 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0759 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1251 |
| Weighted residual factors for all reflections included in the refinement | 0.1383 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.966 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7205042.cif |
| 288183 | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name. |
7205042.cif |
| 198633 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
7205042.cif |
| 180381 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/50. |
7205042.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" |
7205042.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205042.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205042.cif |
| 4078 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 7205042 via cif-deposit CGI script. |
7205042.cif |
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Users of the data should acknowledge the original authors of the
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