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Information card for entry 4505729
Preview
| Coordinates | 4505729.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H5 N3 O6 |
|---|---|
| Calculated formula | C7 H5 N3 O6 |
| SMILES | O=N(=O)c1c(C)c(N(=O)=O)cc(N(=O)=O)c1 |
| Title of publication | Polymorphism in 2-4-6 Trinitrotoluene |
| Authors of publication | Vrcelj, Ranko M.; Sherwood, John N.; Kennedy, Alan R.; Gallagher, Hugh G.; Gelbrich, Thomas |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2003 |
| Journal volume | 3 |
| Journal issue | 6 |
| Pages of publication | 1027 |
| a | 14.9113 ± 0.0001 Å |
| b | 6.034 ± 0.0001 Å |
| c | 20.8815 ± 0.0003 Å |
| α | 90° |
| β | 110.365 ± 0.001° |
| γ | 90° |
| Cell volume | 1761.37 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0517 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0854 |
| Weighted residual factors for all reflections included in the refinement | 0.092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505729.cif |
| 179593 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/57. |
4505729.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
4505729.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505729.cif |
| 53722 | 2012-04-20 | cif/ Adding structures of 4505729, 4505730 via cif-deposit CGI script. |
4505729.cif |
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