Information card for entry 4516312

Structure parameters

• Chemical name: 1,2-bis(4-pyridyl)ethane-2,3-dihydroxybenzoic acid complex
• Formula: C19 H18 N2 O4
• Calculated formula: C19 H18 N2 O4
• SMILES: c1(c(c(ccc1)O)O)C(=O)[O-].c1cc(ccn1)CCc1cc[nH+]cc1
• 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: 8.265 ± 0.002 Å
• b: 9.398 ± 0.002 Å
• c: 10.574 ± 0.003 Å
• α: 91.08 ± 0.02°
• β: 91.07 ± 0.02°
• γ: 98.67 ± 0.02°
• Cell volume: 811.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No