Information card for entry 7251627

Structure parameters

• Chemical name: 2,2'-[2-c,4-t-bis(3,4-dimethoxyphenyl)cyclobutane-1-r,3-t-diyl]bis-1,3-benzothiazol-3-ium bis(2,4,6-trinitrobenzenolate)
• Formula: C46 H36 N8 O18 S2
• Calculated formula: C46 H36 N8 O18 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: 9.4657 ± 0.0005 Å
• b: 10.2813 ± 0.0006 Å
• c: 12.6518 ± 0.0006 Å
• α: 108.94 ± 0.002°
• β: 95.789 ± 0.002°
• γ: 98.472 ± 0.002°
• Cell volume: 1137.26 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No