Information card for entry 2011969

Structure parameters

• Chemical name: 1,2-bis(4-pyridinium)ethylene bis(hydrogen squarate)
• Formula: C20 H14 N2 O8
• Calculated formula: C20 H14 N2 O8
• SMILES: c1(cc[nH+]cc1)/C=C/c1cc[nH+]cc1.OC1=C([O-])C(=O)C1=O.C1(=C([O-])C(=O)C1=O)O
• Title of publication: Linear hydrogen-bonded molecular tapes in the cocrystals of squaric acid with 4,4'-dipyridylacetylene and 1,2-bis(4-pyridyl)ethylene
• Authors of publication: Zaman, Md. Badruz; Tomura, Masaaki; Yamashita, Yoshiro
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 621 - 624
• a: 10.2606 ± 0.0009 Å
• b: 12.2942 ± 0.0017 Å
• c: 3.7749 ± 0.0013 Å
• α: 97.845 ± 0.017°
• β: 98.444 ± 0.013°
• γ: 67.259 ± 0.008°
• Cell volume: 432.75 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.055
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes