Information card for entry 2241326

Structure parameters

• 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 ų
• 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