Information card for entry 7055664

Structure parameters

• Chemical name: complex between 1-(3-ammoniopropyl)-4-{(E)-2-[4-(methylthio)-phenyl]vinyl}pyridinium diperchlorate and 4-[(E)-2-(2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecin-18-yl)vinyl]-1-ethylpyridiniumperchlorate, benzene and water solvate
• Formula: C46.2 H61.6 Cl3 N3 O18.7 S
• Calculated formula: C46.2 H60.2 Cl3 N3 O18.7 S
• Title of publication: Synthesis, structure, and stereospecific cross-[2+2] photocycloaddition of pseudodimeric complexes based on ammonioalkyl derivatives of styryl dyes
• Authors of publication: Gromov, Sergey P.; Vedernikov, Artem I.; Sazonov, Sergey K.; Kuz’mina, Lyudmila G.; Lobova, Natalia A.; Strelenko, Yuri A.; Howard, Judith A. K.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 9
• Pages of publication: 7542
• a: 37.878 ± 0.008 Å
• b: 16.492 ± 0.003 Å
• c: 35.71 ± 0.007 Å
• α: 90°
• β: 106.404 ± 0.003°
• γ: 90°
• Cell volume: 21399 ± 7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.3957
• Residual factor for significantly intense reflections: 0.1843
• Weighted residual factors for significantly intense reflections: 0.4584
• Weighted residual factors for all reflections included in the refinement: 0.5145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No