Information card for entry 1506838

Structure parameters

• Common name: 2,3,5-Pyrazine tricarboxylic acid dihydrate
• Chemical name: 2,3,5-Pyrazine tricarboxylic acid dihydrate
• Formula: C7 H8 N2 O8
• Calculated formula: C7 H8 N2 O8
• SMILES: O.OC(=O)c1ncc(nc1C(=O)O)C(=O)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: 5.283 ± 0.0003 Å
• b: 6.6497 ± 0.0003 Å
• c: 13.8423 ± 0.0007 Å
• α: 93.064 ± 0.002°
• β: 90.513 ± 0.002°
• γ: 103.009 ± 0.002°
• Cell volume: 473.02 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No