Information card for entry 2016604

Structure parameters

• Chemical name: 1-(2-chlorobenzyl)-4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridinium chloride hemihydrate
• Formula: C20 H18 Cl2 N O1.5
• Calculated formula: C20 H18 Cl2 N O1.5
• SMILES: O.c1(Cl)ccccc1C[n+]1ccc(cc1)/C=C\c1cc(O)ccc1.[Cl-]
• Title of publication: Isomorphism in 1-(2-halidobenzyl)-4-[(<i>E</i>)-2-(3-hydroxyphenyl)ethenyl]pyridinium halide hemihydrates (halide = Cl, Br)
• Authors of publication: Prukała, Wiesław; Prukała, Dorota; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o269 - o271
• a: 15.61 ± 0.0012 Å
• b: 13.2847 ± 0.001 Å
• c: 17.2233 ± 0.0013 Å
• α: 90°
• β: 91.358 ± 0.006°
• γ: 90°
• Cell volume: 3570.7 ± 0.5 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes