Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7218505
Preview
| Coordinates | 7218505.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 9-tert-butylacridizinium bromide monohydrate |
|---|---|
| Formula | C17 H20 Br N O |
| Calculated formula | C17 H20 Br N O |
| SMILES | c1cccc2cc3cc(ccc3c[n+]12)C(C)(C)C.O.[Br-] |
| Title of publication | Solid-state photoreactivity of 9-substituted acridizinium bromide salts |
| Authors of publication | Stratford, Samuel A.; Arhangelskis, Mihails; Bučar, Dejan-Krešimir; Jones, William |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 47 |
| Pages of publication | 10830 |
| a | 18.08801 ± 0.00059 Å |
| b | 12.04679 ± 0.00049 Å |
| c | 7.2298 ± 0.00019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1575.39 ± 0.09 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor R(I) for significantly intense reflections | 0.021 |
| Goodness-of-fit parameter for all reflections | 2.552 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.5406 Å |
| Diffraction radiation type | CuKα~1~ |
| 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. |
7218505.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7218505.cif |
| 128363 | 2014-12-06 | cif/ Updating files of 7218498, 7218499, 7218500, 7218501, 7218502, 7218503, 7218504, 7218505 Original log message: Adding full bibliography for 7218498--7218505.cif. |
7218505.cif |
| 125444 | 2014-10-16 | cif/ Adding structures of 7218498, 7218499, 7218500, 7218501, 7218502, 7218503, 7218504, 7218505 via cif-deposit CGI script. |
7218505.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.