Information card for entry 7055662

Structure parameters

• Chemical name: 1-(3-ammoniopropyl)-4-[(E)-2-(4-nitrophenyl)vinyl]pyridinium diperchlorate, hydrate
• Formula: C16 H19.5 Cl2 N3 O10.25
• Calculated formula: C16 H19 Cl2 N3 O10.25
• 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: 16.3977 ± 0.0005 Å
• b: 8.3891 ± 0.0003 Å
• c: 29.1772 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4013.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No