Information card for entry 7251630

Structure parameters

• Chemical name: 2-[(E)-2-(3,4-dimethoxyphenyl)vinyl]-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate / 2,2'-[2-c,4-t-bis(3,4-dimethoxyphenyl)cyclobutane-1-r,3-t-diyl]bis-1,3-benzothiazol-3-ium bis(4-methylbenzenesulfonate)
• Formula: C24 H23 N O5 S2
• Calculated formula: C24 H23 N O5 S2
• 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: 7.1523 ± 0.0008 Å
• b: 26.1 ± 0.003 Å
• c: 23.418 ± 0.003 Å
• α: 90°
• β: 98.14 ± 0.004°
• γ: 90°
• Cell volume: 4327.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1111
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No