Information card for entry 2017807

Structure parameters

• Chemical name: 1-(2-bromobenzyl)-4-[(<i>E</i>)-2-(4-hydroxyphenyl)ethenyl]pyridinium bromide
• Formula: C20 H17 Br2 N O
• Calculated formula: C20 H17 Br2 N O
• SMILES: c1(O)ccc(cc1)/C=C/c1cc[n+](cc1)Cc1c(Br)cccc1.[Br-]
• Title of publication: Two isomorphous azastilbene derivatives: 1-(2-chlorobenzyl)-4-[(<i>E</i>)-2-(4-hydroxyphenyl)ethenyl]pyridinium chloride and 1-(2-bromobenzyl)-4-[(<i>E</i>)-2-(4-hydroxyphenyl)ethenyl]pyridinium bromide
• Authors of publication: Manszewski, Tomasz; Prukała, Dorota; Prukała, Wiesław; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o493 - o495
• a: 26.462 ± 0.003 Å
• b: 9.4974 ± 0.0015 Å
• c: 14.813 ± 0.002 Å
• α: 90°
• β: 105.793 ± 0.015°
• γ: 90°
• Cell volume: 3582.3 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes