Information card for entry 1506835

Structure parameters

• Common name: 2,3,5,6-pyrazinetetracarboxylic acid dihydrate
• Chemical name: 2,3,5,6-pyrazinetetracarboxylic acid dihydrate
• Formula: C8 H8 N2 O10
• Calculated formula: C8 H7.92 N2 O9.998
• 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: 5.4361 ± 0.001 Å
• b: 6.3699 ± 0.001 Å
• c: 8.6672 ± 0.001 Å
• α: 97.911 ± 0.005°
• β: 107.546 ± 0.005°
• γ: 105.718 ± 0.005°
• Cell volume: 267.48 ± 0.07 ų
• Cell temperature: 20 ± 1 K
• Ambient diffraction temperature: 20 ± 1 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: 0.0213
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections included in the refinement: 0.0439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.8397 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No