Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7221871
Preview
| Coordinates | 7221871.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | C5CL5N_200K |
|---|---|
| Chemical name | Pentachloropyridine |
| Formula | C5 Cl5 N |
| Calculated formula | C5 Cl5 N |
| SMILES | Clc1c(Cl)c(Cl)c(Cl)c(Cl)n1 |
| Title of publication | Anisotropic displacement parameters from dispersion-corrected DFT methods and their experimental validation by temperature-dependent X-ray diffraction |
| Authors of publication | George, Janine; Wang, Ai; Deringer, Volker L.; Wang, Ruimin; Dronskowski, Richard; Englert, Ulli |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 38 |
| Pages of publication | 7414 |
| a | 5.329 ± 0.0014 Å |
| b | 5.1935 ± 0.0013 Å |
| c | 14.949 ± 0.004 Å |
| α | 90° |
| β | 99.833 ± 0.005° |
| γ | 90° |
| Cell volume | 407.65 ± 0.18 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0638 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.0979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7221871.cif |
| 171012 | 2015-12-09 | cif/ Updating files of 7221871, 7221872, 7221873, 7221874, 7221875 Original log message: Adding full bibliography for 7221871--7221875.cif. |
7221871.cif |
| 153658 | 2015-08-26 | cif/ Adding structures of 7221871, 7221872, 7221873, 7221874, 7221875 via cif-deposit CGI script. |
7221871.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.