Information card for entry 2311504

Structure parameters

• Chemical name: 4-Methyl-1-(3-phenoxypropyl)pyridinium bromide
• Formula: C15 H18 Br N O
• Calculated formula: C15 H18 Br N O
• SMILES: [Br-].c1(ccccc1)OCCC[n+]1ccc(cc1)C
• Title of publication: Synthesis and crystal structure of a new pyridinium bromide salt: 4-methyl-1-(3-phen-oxy-prop-yl)pyridinium bromide.
• Authors of publication: Said, Musa A.; Aouad, Mohamed R.; Hughes, David L.; Almehmadi, Meshal A.; Messali, Mouslim
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 12
• Pages of publication: 1831 - 1834
• a: 10.3615 ± 0.0003 Å
• b: 13.8916 ± 0.0006 Å
• c: 20.2121 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2909.29 ± 0.19 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No