Information card for entry 8103105

Structure parameters

• Formula: C17 H13 Cl N2 O3
• Calculated formula: C17 H13 Cl N2 O3
• SMILES: Clc1cc(c(cc1)O)C(=O)[O-].c1cc(ccn1)c1cc[nH+]cc1
• Title of publication: Crystal structure of 4,4'-bipyridinium 5-chlorosalicylate, [C10H9N2][C7H4ClO3]
• Authors of publication: Xiaolei Zhao; Lei Yang; Guanghua Li
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 1
• Pages of publication: 105
• a: 16.939 ± 0.004 Å
• b: 22.884 ± 0.005 Å
• c: 3.8661 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1498.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No