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Information card for entry 7208675
Preview
| Coordinates | 7208675.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4-BP BF4 |
|---|---|
| Chemical name | 4-Bromopyridinium tetrafluoroborate |
| Formula | C5 H5 B Br F4 N |
| Calculated formula | C5 H5 B Br F4 N |
| SMILES | [B](F)(F)(F)[F-].c1cc(Br)cc[nH+]1 |
| Title of publication | Effect of intermolecular interactions on the molecular structure; theoretical study and crystal structures of 4-bromopyridinium tetrafluoroborate and diaqua(3-bromopyridine)difluorocopper(ii) |
| Authors of publication | Awwadi, Firas F.; Haddad, Salim F.; Twamley, Brendan; Willett, Roger D. |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 20 |
| Pages of publication | 6761 |
| a | 5.2238 ± 0.0006 Å |
| b | 22.95 ± 0.003 Å |
| c | 7.402 ± 0.0008 Å |
| α | 90° |
| β | 107.64 ± 0.009° |
| γ | 90° |
| Cell volume | 845.67 ± 0.18 Å3 |
| Cell temperature | 273 K |
| Ambient diffraction temperature | 273 K |
| Number of distinct elements | 6 |
| 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 | 0.087 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.0995 |
| Weighted residual factors for all reflections included in the refinement | 0.1144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7208675.cif |
| 180417 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/86. |
7208675.cif |
| 171772 | 2015-12-31 | cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries. |
7208675.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208675.cif |
| 71449 | 2013-01-20 | cif/ Adding structures of 7208675, 7208676 via cif-deposit CGI script. |
7208675.cif |
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Users of the data should acknowledge the original authors of the
structural data.