Information card for entry 2023152

Structure parameters

• Chemical name: 2-[1'-(Carboxymethyl)-4,4'-bipyridine-1,1'-diium-1-yl]acetate tetrafluoroborate
• Formula: C14 H14 B F4 N2 O4.5
• Calculated formula: C14 H13 B F4 N2 O4.5
• Title of publication: Crystal structures of 1,1'-bis-(carb-oxy-meth-yl)-4,4'-bipyridinium derivatives.
• Authors of publication: Kumagai, Hitoshi; Kawata, Satoshi; Ogihara, Nobuhiro
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 7
• Pages of publication: 695 - 698
• a: 7.6794 ± 0.0016 Å
• b: 20.987 ± 0.004 Å
• c: 10.0514 ± 0.0019 Å
• α: 90°
• β: 95.123 ± 0.003°
• γ: 90°
• Cell volume: 1613.5 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No