Information card for entry 2202753

Structure parameters

• Chemical name: N-Butyl-4-[2-(3,4-dihydroxyphenyl)vinyl]pyridinium chloride
• Formula: C17 H20 Cl N O2
• Calculated formula: C17 H20 Cl N O2
• SMILES: [Cl-].Oc1cc(/C=C/c2cc[n+](cc2)CCCC)ccc1O
• Title of publication: <i>N</i>-Butyl-4-[2-(3,4-dihydroxyphenyl)vinyl]pyridinium chloride
• Authors of publication: Kolev, Tsonko; Berends, Thorsten; Kleb, Dirk-Christian; Preut, Hans; Spiteller, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1788 - o1789
• a: 7.651 ± 0.0003 Å
• b: 8.618 ± 0.0003 Å
• c: 24.5243 ± 0.001 Å
• α: 90°
• β: 89.4079 ± 0.0015°
• γ: 90°
• Cell volume: 1616.96 ± 0.11 ų
• Cell temperature: 291 ± 1 K
• Ambient diffraction temperature: 291 ± 1 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: 0.1383
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 0.807
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes