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Information card for entry 1542653
Preview
| Coordinates | 1542653.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H4 Br F12 N |
|---|---|
| Calculated formula | C13 H4 Br F12 N |
| SMILES | BrC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(cc1)C#N |
| Title of publication | Versatile Route to Arylated Fluoroalkyl Bromide Building Blocks. |
| Authors of publication | Kaplan, Peter T.; Vicic, David A. |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 4 |
| Pages of publication | 884 - 886 |
| a | 5.9088 ± 0.0004 Å |
| b | 8.397 ± 0.0005 Å |
| c | 15.6935 ± 0.0009 Å |
| α | 105.477 ± 0.001° |
| β | 90.42 ± 0.002° |
| γ | 91.565 ± 0.002° |
| Cell volume | 750.05 ± 0.08 Å3 |
| Cell temperature | 145 ± 2 K |
| Ambient diffraction temperature | 145 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0556 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0775 |
| Weighted residual factors for all reflections included in the refinement | 0.0812 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.203 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542653.cif |
| 177302 | 2016-03-04 | cif/ Adding structures of 1542648, 1542649, 1542650, 1542651, 1542652, 1542653 via cif-deposit CGI script. |
1542653.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.