Information card for entry 7055666

Structure parameters

• Chemical name: 1-(3-ammoniopropyl)-4-r-[2-c-(2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecin-18-yl)-3-t-(1-ethylpyridinium-4-yl)-4-t-(4-methoxyphenyl)cyclobutyl]pyridinium triperchlorate, benzene and acetonitrile and water solvate
• Formula: C55.5 H70.75 Cl3 N3.75 O19.25
• Calculated formula: C55.5 H70.25 Cl3 N3.75 O19.25
• 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: 14.0228 ± 0.0009 Å
• b: 18.0075 ± 0.0011 Å
• c: 22.8626 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5773.2 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.2217
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No