Information card for entry 2023153

Structure parameters

• Chemical name: 1,1'-Bis(carboxylatomethyl)-4,4'-bipyridine-1,1'-diium
• Formula: C14 H20 N2 O8
• Calculated formula: C14 H20 N2 O8
• Title of publication: Crystal structures of 1,1′-bis(carboxymethyl)-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: 7
• a: 6.2521 ± 0.0002 Å
• b: 11.4122 ± 0.0004 Å
• c: 11.1413 ± 0.0004 Å
• α: 90°
• β: 99.4832 ± 0.0014°
• γ: 90°
• Cell volume: 784.07 ± 0.05 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• 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: 0.0494
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No