Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022123
Preview
| Coordinates | 2022123.cif |
|---|---|
| Structure factors | 2022123.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(Chloromethyl)-3-nitrobenzene |
|---|---|
| Formula | C7 H6 Cl N O2 |
| Calculated formula | C7 H6 Cl N O2 |
| SMILES | ClCc1cc(N(=O)=O)ccc1 |
| Title of publication | Can we trust the experiment? Anisotropic displacement parameters in 1-(halomethyl)-3-nitrobenzene (halogen = Cl or Br) |
| Authors of publication | Mroz, Damian; Wang, Ruimin; Englert, Ulli; Dronskowski, Richard |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 6 |
| a | 11.7867 ± 0.0011 Å |
| b | 4.4744 ± 0.0004 Å |
| c | 15.0453 ± 0.0014 Å |
| α | 90° |
| β | 112.464 ± 0.007° |
| γ | 90° |
| Cell volume | 733.26 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0375 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0833 |
| Weighted residual factors for all reflections included in the refinement | 0.0852 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252239 (current) | 2020-05-21 | cif/ hkl/ Adding structures of 2022123, 2022124, 2022125, 2022126 via cif-deposit CGI script. |
2022123.cif 2022123.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.