Information card for entry 4505863

Structure parameters

• Formula: C16 H16 N2 O4 S
• Calculated formula: C16 H16 N2 O4 S
• SMILES: n1ccc(/C=C/c2ccncc2)cc1.S(CC(=O)O)CC(=O)O
• Title of publication: Crystal Structure, Thermal Behavior, and Photochemical Reactivity of a Series of Co-Crystals oftrans-1,2-Bis(4-pyridyl) Ethylene with Dicarboxylic Acids
• Authors of publication: Tsaggeos, Kostas; Masiera, Natalia; Niwicka, Aleksandra; Dokorou, Vassiliki; Siskos, Michael G.; Skoulika, Stavroula; Michaelides, Adonis
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 2187
• a: 16.255 ± 0.001 Å
• b: 10.255 ± 0.001 Å
• c: 9.281 ± 0.001 Å
• α: 90°
• β: 90.54 ± 0.01°
• γ: 90°
• Cell volume: 1547 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0891
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1907
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No