Information card for entry 2014779

Structure parameters

• Chemical name: 4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]pyridinium bromide
• Formula: C22 H24 Br N O2
• Calculated formula: C22 H24 Br N O2
• SMILES: [Br-].Oc1c(cc(C(c2cc[nH+]cc2)c2cc(c(O)c(c2)C)C)cc1C)C
• Title of publication: 4-[Bis(4-hydroxy-3,5-dimethylphenyl)methyl]pyridinium chloride and bromide
• Authors of publication: Tamuly, Chandan; Sarma, Rupam S.; Batsanov, Andrei S.; Goeta, Andrés E.; Baruah, Jubaraj B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o324 - o327
• a: 8.7217 ± 0.0004 Å
• b: 14.7461 ± 0.0006 Å
• c: 15.4836 ± 0.0006 Å
• α: 90°
• β: 101.59 ± 0.01°
• γ: 90°
• Cell volume: 1950.76 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes