Information card for entry 2019921

Structure parameters

• Chemical name: 4,4'-Bipyridine-1,1'-diium ethynedicarboxylate
• Formula: C14 H10 N2 O4
• Calculated formula: C14 H10 N2 O4
• SMILES: c1cc(cc[nH+]1)c1cc[nH+]cc1.C(=O)(C#CC(=O)[O-])[O-]
• Title of publication: 4,4'-Bipyridine-1,1'-diium acetylenedicarboxylate: a new member of the (H~2~bipy)[Cu(ox)~2~] (bipy is 4,4'-bipyridine and ox is oxalate) family
• Authors of publication: Chen, Xiaocui; Wang, Yue; Han, Shumin; Wei, Yongju; Wang, Ruiyao
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• a: 3.805 ± 0.0003 Å
• b: 8.6739 ± 0.0007 Å
• c: 9.9138 ± 0.0008 Å
• α: 114.334 ± 0.003°
• β: 96.159 ± 0.003°
• γ: 98.995 ± 0.003°
• Cell volume: 289.05 ± 0.04 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0438
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes