Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7223959
Preview
| Coordinates | 7223959.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | iodopentafluorobenzene 3-methylpyridine |
|---|---|
| Chemical name | iodopentafluorobenzene and 3-methylpyridine (1:1) |
| Formula | C12 H7 F5 I N |
| Calculated formula | C12 H7 F5 I N |
| SMILES | Ic1c(F)c(F)c(F)c(F)c1F.c1c(cccn1)C |
| Title of publication | Characteristic redshift and intensity enhancement as far-IR fingerprints of the halogen bond involving aromatic donors |
| Authors of publication | Vasylyeva, Vera; Catalano, Luca; Nervi, Carlo; Gobetto, Roberto; Metrangolo, Pierangelo; Resnati, Giuseppe |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 13 |
| Pages of publication | 2247 |
| a | 8.0031 ± 0.0004 Å |
| b | 12.031 ± 0.0006 Å |
| c | 13.4501 ± 0.0006 Å |
| α | 90° |
| β | 100.731 ± 0.002° |
| γ | 90° |
| Cell volume | 1272.4 ± 0.11 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0174 |
| Residual factor for significantly intense reflections | 0.0148 |
| Weighted residual factors for significantly intense reflections | 0.0353 |
| Weighted residual factors for all reflections included in the refinement | 0.0363 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| 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. |
7223959.cif |
| 181589 | 2016-04-05 | cif/ Updating files of 7223958, 7223959, 7223960, 7223961 Original log message: Adding full bibliography for 7223958--7223961.cif. |
7223959.cif |
| 174815 | 2016-01-23 | cif/ Adding structures of 7223958, 7223959, 7223960, 7223961 via cif-deposit CGI script. |
7223959.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.