Information card for entry 2015236

Structure parameters

• Chemical name: 4,4'-bipyridinium 2,5-dicarboxybenzene-1,4-dicarboxylate 1.8-hydrate
• Formula: C20 H17.6 N2 O9.8
• Calculated formula: C20 H17.596 N2 O9.798
• Title of publication: Neutron diffraction studies of the 1:1 and 2:1 cocrystals of benzene-1,2,4,5-tetracarboxylic acid and 4,4'-bipyridine
• Authors of publication: Cowan, John A.; Howard, Judith A. K.; Mason, Sax A.; McIntyre, Garry J.; Lo, Samuel M.-F.; Mak, Toby; Chui, Stephen S.-Y.; Cai, Jiwen; Cha, John A.; Williams, Ian D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o157 - o161
• a: 3.7747 ± 0.0002 Å
• b: 10.8587 ± 0.0005 Å
• c: 11.9519 ± 0.0006 Å
• α: 99.626 ± 0.003°
• β: 97.726 ± 0.003°
• γ: 95.515 ± 0.003°
• Cell volume: 475.07 ± 0.04 ų
• Cell temperature: 215 ± 2 K
• Ambient diffraction temperature: 215 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.302 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes