Information card for entry 2015786

Structure parameters

• Chemical name: 2-[3-(2-pyridyl)-1,2,5-oxadiazol-4-yl]pyridinium perchlorate
• Formula: C12 H9 Cl N4 O5
• Calculated formula: C12 H9 Cl N4 O5
• SMILES: c1cccc(c2nonc2c2ccccn2)[nH+]1.[O-]Cl(=O)(=O)=O
• Title of publication: 3,4-Di-2-pyridyl-1,2,5-oxadiazole and its perchlorate salt
• Authors of publication: Liu, Na; Cheng, Ai-Ling; Gao, En-Qing
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o93 - o95
• a: 13.5254 ± 0.0004 Å
• b: 13.1646 ± 0.0004 Å
• c: 7.6908 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1369.4 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1105
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1976
• Weighted residual factors for all reflections included in the refinement: 0.2213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes