Information card for entry 2013760

Structure parameters

• Chemical name: 2-(3-Pyridinio)-5-(3-pyridyl)-1,3,4-oxadiazole perchlorate
• Formula: C12 H9 Cl N4 O5
• Calculated formula: C12 H9 Cl N4 O5
• SMILES: o1c(nnc1c1cnccc1)c1c[nH+]ccc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: Three-dimensional hydrogen-bonding supramolecular architecture of 2-(3-pyridinio)-5-(3-pyridyl)-1,3,4-oxadiazole perchlorate
• Authors of publication: Miao Du; Xiao-Jun Zhao
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o54 - o56
• a: 5.4356 ± 0.0016 Å
• b: 13.992 ± 0.004 Å
• c: 17.955 ± 0.005 Å
• α: 90°
• β: 96.382 ± 0.005°
• γ: 90°
• Cell volume: 1357.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1174
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes