Information card for entry 7055665

Structure parameters

• Chemical name: complex between 1-(3-ammoniopropyl)-4-[(E)-2-(4-nitrophenyl)-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-ethylpyridinium perchlorate, benzene and water solvate
• Formula: C44 H60 Cl3 N4 O22
• Calculated formula: C44 H56 Cl3 N4 O22
• 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: 10.7742 ± 0.0007 Å
• b: 12.9619 ± 0.0009 Å
• c: 19.5026 ± 0.0014 Å
• α: 74.87 ± 0.003°
• β: 74.856 ± 0.003°
• γ: 80.051 ± 0.003°
• Cell volume: 2521.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1943
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.1942
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No