Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1546681
Preview
| Coordinates | 1546681.cif |
|---|---|
| Structure factors | 1546681.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 2,6-Dichloro-4-nitrotoluene |
|---|---|
| Chemical name | 1,3-Dichloro-2-methyl-5-nitrobenzene |
| Formula | C7 H5 Cl2 N O2 |
| Calculated formula | C7 H5 Cl2 N O2 |
| SMILES | Clc1c(c(Cl)cc(N(=O)=O)c1)C |
| Title of publication | 2,6-Dichloro-4-nitrotoluene |
| Authors of publication | Medjroubi, Mohamed Larbi; Boudjada, Ali; Hamdouni, Noudjoud; Jeannin, Olivier; Meinnel, Jean |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 5 |
| Pages of publication | x170672 |
| a | 3.8145 ± 0.0003 Å |
| b | 12.4829 ± 0.001 Å |
| c | 17.4438 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 830.6 ± 0.12 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0327 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0645 |
| Weighted residual factors for all reflections included in the refinement | 0.0659 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546681.cif 1546681.hkl |
| 199275 | 2017-07-25 | cif/ hkl/ Adding structures of 1546681 via cif-deposit CGI script. |
1546681.cif 1546681.hkl |
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.