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Information card for entry 4502164
Preview
| Coordinates | 4502164.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | TNT : dibenzothiophene |
|---|---|
| Chemical name | 2,4,6-trinitrotoluene : dibenzothiophene |
| Formula | C19 H13 N3 O6 S |
| Calculated formula | C19 H13 N3 O6 S |
| SMILES | s1c2ccccc2c2ccccc12.O=N(=O)c1c(C)c(N(=O)=O)cc(N(=O)=O)c1 |
| 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 | 9.09248 ± 0.00016 Å |
| b | 7.17969 ± 0.00018 Å |
| c | 54.4492 ± 0.001 Å |
| α | 90° |
| β | 95.72 ± 0.001° |
| γ | 90° |
| Cell volume | 3536.81 ± 0.13 Å3 |
| Cell temperature | 95 ± 2 K |
| Ambient diffraction temperature | 95 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0774 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.152 |
| Weighted residual factors for all reflections included in the refinement | 0.1663 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179552 (current) | 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. |
4502164.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502164.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. |
4502164.cif |
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Users of the data should acknowledge the original authors of the
structural data.