Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241326
Preview
| Coordinates | 2241326.cif |
|---|---|
| Structure factors | 2241326.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,6-Bis(2-hydroxy-5-methylphenyl)-4-phenylpyridinium bromide dichloromethane hemisolvate hemihydrate |
|---|---|
| Formula | C25.5 H24 Br Cl N O2.5 |
| Calculated formula | C25.5 H24 Br Cl N O2.5 |
| SMILES | [Br-].O.C(Cl)Cl.[nH+]1c(c2c(O)ccc(c2)C)cc(cc1c1c(O)ccc(c1)C)c1ccccc1 |
| Title of publication | Crystal structure of 2,6-bis(2-hydroxy-5-methylphenyl)-4-phenylpyridinium bromide dichloromethane hemisolvate hemihydrate |
| Authors of publication | Mankaev, Badma N.; Zaitsev, Kirill V.; Karlov, Sergey S.; Egorov, Mikhail P.; Churakov, Andrei V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o953 - o954 |
| a | 14.789 ± 0.0012 Å |
| b | 17.5387 ± 0.0014 Å |
| c | 19.0163 ± 0.0015 Å |
| α | 90° |
| β | 112.577 ± 0.001° |
| γ | 90° |
| Cell volume | 4554.4 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0752 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1216 |
| Weighted residual factors for all reflections included in the refinement | 0.1315 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188723 (current) | 2016-11-28 | cif/2 Fixing some Z values and formulae |
2241326.cif 2241326.hkl |
| 181914 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241326.cif 2241326.hkl |
| 170404 | 2015-11-19 | cif/ hkl/ Adding structures of 2241326 via cif-deposit CGI script. |
2241326.cif 2241326.hkl |
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.