Information card for entry 1506837

Structure parameters

• Common name: 2,3-Pyrazine dicarboxylic acid dihydrate
• Chemical name: 2,3-Pyrazine dicarboxylic acid dihydrate
• Formula: C6 H8 N2 O6
• Calculated formula: C6 H8 N2 O6
• SMILES: C(=O)(O)c1c(C(=O)O)nccn1.O.O
• Title of publication: Variable Temperature Neutron Diffraction Analysis of a Very Short O−H···O Hydrogen Bond in 2,3,5,6-Pyrazinetetracarboxylic Acid Dihydrate: Synthon-Assisted Short Oacid−H···OwaterHydrogen Bonds in a Multicenter Array
• Authors of publication: Vishweshwar, Peddy; Jagadeesh Babu, N.; Nangia, Ashwini; Mason, Sax A.; Puschmann, Horst; Mondal, Raju; Howard, Judith A. K.
• Journal of publication: The Journal of Physical Chemistry A
• Year of publication: 2004
• Journal volume: 108
• Journal issue: 43
• Pages of publication: 9406
• a: 5.347 ± 0.0002 Å
• b: 13.0286 ± 0.0004 Å
• c: 11.7443 ± 0.0004 Å
• α: 90°
• β: 99.036 ± 0.001°
• γ: 90°
• Cell volume: 808 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No