Information card for entry 2011968

Structure parameters

• Chemical name: bis(4-pyridinium)acetylene bis(hydrogen squarate)
• Formula: C20 H12 N2 O8
• Calculated formula: C20 H12 N2 O8
• SMILES: c1(cc[nH+]cc1)C#Cc1cc[nH+]cc1.O=C1C(=O)C([O-])=C1O.C1(=O)C(=O)C([O-])=C1O
• 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: 10.221 ± 0.002 Å
• b: 12.325 ± 0.003 Å
• c: 3.7951 ± 0.0009 Å
• α: 97.24 ± 0.02°
• β: 98.49 ± 0.02°
• γ: 67.649 ± 0.018°
• Cell volume: 436.04 ± 0.18 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: 0.197
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes