Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4502165
Preview
| Coordinates | 4502165.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | TNT : 4,6-dimethyldibenzothiophene |
|---|---|
| Chemical name | 2,4,6-trinitrotoluene : 4,6-dimethyldibenzothiophene |
| Formula | C21 H17 N3 O6 S |
| Calculated formula | C21 H17 N3 O6 S |
| SMILES | s1c2c(cccc2c2cccc(c12)C)C.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 | 7.22567 ± 0.00018 Å |
| b | 9.3056 ± 0.0002 Å |
| c | 15.1173 ± 0.0003 Å |
| α | 104.542 ± 0.001° |
| β | 96.879 ± 0.001° |
| γ | 91.376 ± 0.001° |
| Cell volume | 975.28 ± 0.04 Å3 |
| Cell temperature | 95 ± 2 K |
| Ambient diffraction temperature | 95 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0801 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.1551 |
| Weighted residual factors for all reflections included in the refinement | 0.185 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| 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. |
4502165.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502165.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. |
4502165.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.