Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7214513
Preview
| Coordinates | 7214513.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H4 Cl3 I O |
|---|---|
| Calculated formula | C9 H4 Cl3 I O |
| SMILES | IC#CCOc1c(Cl)cc(Cl)c(Cl)c1 |
| Title of publication | Polymorphs and co-crystals of haloprogin: an antifungal agent |
| Authors of publication | Baldrighi, Michele; Bartesaghi, Davide; Cavallo, Gabriella; Chierotti, Michele R.; Gobetto, Roberto; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 26 |
| Pages of publication | 5897 |
| a | 22.173 ± 0.002 Å |
| b | 7.687 ± 0.0007 Å |
| c | 13.8308 ± 0.0013 Å |
| α | 90° |
| β | 109.181 ± 0.004° |
| γ | 90° |
| Cell volume | 2226.5 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0452 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.1035 |
| Weighted residual factors for all reflections included in the refinement | 0.1082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214513.cif |
| 180476 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/45. |
7214513.cif |
| 119401 | 2014-07-07 | cif/ Updating files of 7214510, 7214511, 7214512, 7214513, 7214514, 7214515 Original log message: Adding full bibliography for 7214510--7214515.cif. |
7214513.cif |
| 110110 | 2014-04-18 | cif/ Adding structures of 7214510, 7214511, 7214512, 7214513, 7214514, 7214515 via cif-deposit CGI script. |
7214513.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.