Information card for entry 2104010

Structure parameters

• Formula: C30 H22 N4 O8
• Calculated formula: C30 H22 N4 O8
• SMILES: c1(c(C(=O)[O-])cc(c(c1)C(=O)[O-])C(=O)O)C(=O)O.[nH+]1ccc(cc1)c1ccncc1.[nH+]1ccc(cc1)c1ccncc1
• Title of publication: Variable-temperature neutron diffraction studies of the short, strong N···O hydrogen bonds in the 1:2 co-crystal of benzene-1,2,4,5-tetracarboxylic acid and 4,4'-bipyridyl
• Authors of publication: Cowan, John A.; Howard, Judith A. K.; McIntyre, Garry J.; Lo, Samuel M.-F.; Williams, Ian D.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: 794 - 801
• a: 7.3561 ± 0.0002 Å
• b: 9.5856 ± 0.0002 Å
• c: 10.1478 ± 0.0003 Å
• α: 65.203 ± 0.002°
• β: 72.699 ± 0.003°
• γ: 77.099 ± 0.003°
• Cell volume: 616.16 ± 0.03 ų
• Cell temperature: 20 ± 2 K
• Ambient diffraction temperature: 20 ± 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: 0.0361
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.3102 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes