Information card for entry 2238615

Structure parameters

• Chemical name: 1-(3-Carboxylatophenyl)-4,4'-bipyridin-1-ium dihydrate
• Formula: C17 H16 N2 O4
• Calculated formula: C17 H16 N2 O4
• SMILES: O=C([O-])c1cccc([n+]2ccc(c3ccncc3)cc2)c1.O.O
• Title of publication: 1-(3-Carboxylatophenyl)-4,4'-bipyridin-1-ium dihydrate
• Authors of publication: Fan, Mengchan; Yao, Zhenguo; Li, Chen; Fu, Zhiyong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: o1503
• a: 7.87 ± 0.0016 Å
• b: 10.09 ± 0.002 Å
• c: 10.25 ± 0.002 Å
• α: 81.36 ± 0.03°
• β: 73.13 ± 0.03°
• γ: 74.64 ± 0.03°
• Cell volume: 748.7 ± 0.3 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: 0.0548
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No