Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4029631
Preview
| Coordinates | 4029631.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H11 Br F4 O2 |
|---|---|
| Calculated formula | C24 H11 Br F4 O2 |
| SMILES | Brc1c(C#Cc2ccccc2C#CC(=O)c2ccc(OC)cc2)c(F)c(F)c(F)c1F |
| Title of publication | Intramolecular halogen bonding supported by an aryldiyne linker. |
| Authors of publication | Widner, Danielle L.; Knauf, Qianwei R.; Merucci, Mark T.; Fritz, Thomas R.; Sauer, Jon S.; Speetzen, Erin D.; Bosch, Eric; Bowling, Nathan P. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 13 |
| Pages of publication | 6269 - 6278 |
| a | 5.2823 ± 0.0005 Å |
| b | 43.495 ± 0.004 Å |
| c | 9.5276 ± 0.0006 Å |
| α | 90° |
| β | 119.975 ± 0.004° |
| γ | 90° |
| Cell volume | 1896.2 ± 0.3 Å3 |
| Cell temperature | 99 ± 2 K |
| Ambient diffraction temperature | 99 ± 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 | 0.1088 |
| Residual factor for significantly intense reflections | 0.0894 |
| Weighted residual factors for significantly intense reflections | 0.179 |
| Weighted residual factors for all reflections included in the refinement | 0.1853 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.272 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029631.cif |
| 178475 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/96. |
4029631.cif |
| 119176 | 2014-07-05 | cif/ Updating files of 4029631, 4029632, 4029633, 4029634, 4029635, 4029636 Original log message: Adding full bibliography for 4029631--4029636.cif. |
4029631.cif |
| 118016 | 2014-06-25 | cif/ Adding structures of 4029631, 4029632, 4029633, 4029634, 4029635, 4029636 via cif-deposit CGI script. |
4029631.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.