Information card for entry 2012255

Structure parameters

• Chemical name: 6-Carboxy-5-carboxylatopyrazine-2,3-diyldi-2-pyridinium chloride 2.25 hydrate
• Formula: C16 H15.5 Cl N4 O6.25
• Calculated formula: C16 H15.5 Cl N4 O6.25
• Title of publication: Hydrogen bonding in the inner-salt zwitterion and in two different charged forms of 5,6-bis(2-pyridyl)pyrazine-2,3-dicarboxylic acid
• Authors of publication: Alfonso, Montserrat; Wang, Yi; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: 1184 - 1188
• a: 19.5883 ± 0.0017 Å
• b: 8.0623 ± 0.0005 Å
• c: 22.936 ± 0.002 Å
• α: 90°
• β: 90.559 ± 0.011°
• γ: 90°
• Cell volume: 3622 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.823
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes