Information card for entry 4516311

Structure parameters

• Chemical name: 1,2-Bis(4-pyridyl)ethene-2,6-dihydroxybenzoic acid complex
• Formula: C26 H22 N2 O8
• Calculated formula: C26 H22 N2 O8
• SMILES: c1(c(cccc1O)O)C(=O)[O-].c1cc(cc[nH+]1)/C=C/c1cc[nH+]cc1.c1(c(cccc1O)O)C(=O)[O-]
• Title of publication: Positional Isomerism and Conformational Flexibility Directed Structural Variations in the Molecular Complexes of Dihydroxybenzoic Acids
• Authors of publication: Varughese, Sunil; Hoser, Anna A.; Jarzembska, Katarzyna N.; Pedireddi, V. R.; Woźniak, Krzysztof
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 3832
• a: 8.298 ± 0.001 Å
• b: 6.879 ± 0.001 Å
• c: 20.191 ± 0.002 Å
• α: 90°
• β: 98.3 ± 0.08°
• γ: 90°
• Cell volume: 1140.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No