Information card for entry 7251620

Structure parameters

• Chemical name: 4-[(E)-2-(3,4-dimethoxyphenyl)vinyl]pyridinium chloride, water solvate
• Formula: C15 H18 Cl N O3
• Calculated formula: C15 H18 Cl N O3
• Title of publication: Study of influence of anion nature on crystal packing features and feasibility of [2 + 2] photocycloaddition reaction in protonated forms of dimethoxystyrylheterocycles
• Authors of publication: Kuzmina, Lyudmila G.; Vedernikov, Artem I.; Sazonov, Sergey K.; Aleksandrova, Nadezhda A.; Alfimov, Michael V.; Gromov, Sergey P.
• Journal of publication: CrystEngComm
• Year of publication: 2026
• a: 7.9298 ± 0.0002 Å
• b: 8.3593 ± 0.0002 Å
• c: 43.8097 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2904.04 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No