Information card for entry 2012256

Structure parameters

• Chemical name: 6-carboxy-5-carboxylatopyrazine-2,3-diyldi-2-pyridinium perchlorate trihydrate
• Formula: C16 H17 Cl N4 O11
• Calculated formula: C16 H17 Cl N4 O11
• 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: 6.1401 ± 0.0007 Å
• b: 15.6358 ± 0.0012 Å
• c: 10.7154 ± 0.0008 Å
• α: 90°
• β: 106.934 ± 0.008°
• γ: 90°
• Cell volume: 984.13 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes