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Information card for entry 4502170
Preview
| Coordinates | 4502170.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | TNT : anthranilic acid |
|---|---|
| Chemical name | 2,4,6-trinitrotoluene:anthranilic acid : anthranilic acid |
| Formula | C14 H12 N4 O8 |
| Calculated formula | C14 H12 N4 O8 |
| SMILES | O=N(=O)c1c(C)c(N(=O)=O)cc(N(=O)=O)c1.OC(=O)c1c(N)cccc1 |
| Title of publication | Cocrystal Engineering of a Prototype Energetic Material: Supramolecular Chemistry of 2,4,6-Trinitrotoluene |
| Authors of publication | Landenberger, Kira B.; Matzger, Adam J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 12 |
| Pages of publication | 5341 |
| a | 6.68253 ± 0.00012 Å |
| b | 8.67582 ± 0.00016 Å |
| c | 14.2195 ± 0.001 Å |
| α | 86.507 ± 0.006° |
| β | 80.859 ± 0.006° |
| γ | 68.812 ± 0.005° |
| Cell volume | 758.9 ± 0.06 Å3 |
| Cell temperature | 95 ± 2 K |
| Ambient diffraction temperature | 95 ± 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 | 0.0664 |
| Residual factor for significantly intense reflections | 0.0507 |
| Weighted residual factors for significantly intense reflections | 0.1323 |
| Weighted residual factors for all reflections included in the refinement | 0.1452 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| 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. |
4502170.cif |
| 179552 | 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 4/50/21. |
4502170.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502170.cif |
| 36273 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502155, 4502156, 4502157, 4502158, 4502159, 4502160, 4502161, 4502162, 4502163, 4502164, 4502165, 4502166, 4502167, 4502168, 4502169, 4502170, 4502171 via cif-deposit CGI script. |
4502170.cif |
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Users of the data should acknowledge the original authors of the
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