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Information card for entry 2241039
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| Coordinates | 2241039.cif |
|---|---|
| Structure factors | 2241039.hkl |
| Original paper (by DOI) | HTML |
| Common name | 2,6-dinitro-1,3,5-trimethylbenzene |
|---|---|
| Chemical name | 1,3,5-Trimethyl-2,4-dinitrobenzene |
| Formula | C9 H10 N2 O4 |
| Calculated formula | C9 H10 N2 O4 |
| SMILES | O=N(=O)c1c(cc(c(N(=O)=O)c1C)C)C |
| Title of publication | Crystal structure of 1,3,5-trimethyl-2,4-dinitrobenzene |
| Authors of publication | Brihi, Ouarda; Hamdouni, Noudjoud; Boudjada, Ali; Meinnel, Jean |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | o670 - o671 |
| a | 4.136 ± 0.005 Å |
| b | 13.916 ± 0.005 Å |
| c | 17.194 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 989.6 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.123 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.1131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.932 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241039.cif 2241039.hkl |
| 153599 | 2015-08-22 | cif/ hkl/ Adding structures of 2241039 via cif-deposit CGI script. |
2241039.cif 2241039.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.