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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 |
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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 |
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