Information card for entry 2017806

Structure parameters

• Chemical name: 1-(2-chlorobenzyl)-4-[(<i>E</i>)-2-(4-hydroxyphenyl)ethenyl]pyridinium chloride
• Formula: C20 H17 Cl2 N O
• Calculated formula: C20 H17 Cl2 N O
• SMILES: c1(O)ccc(cc1)/C=C/c1cc[n+](cc1)Cc1c(Cl)cccc1.[Cl-]
• 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: 25.942 ± 0.004 Å
• b: 9.4027 ± 0.0015 Å
• c: 14.667 ± 0.002 Å
• α: 90°
• β: 105.842 ± 0.015°
• γ: 90°
• Cell volume: 3441.8 ± 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: 0.0699
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes