Information card for entry 2236314

Structure parameters

• Common name: 4-cyanopyridine N-oxide
• Chemical name: 4-cyanopyridine <i>N</i>-oxide
• Formula: C6 H4 N2 O
• Calculated formula: C6 H4 N2 O
• SMILES: n1(=O)ccc(C#N)cc1
• Title of publication: Redetermination of 4-cyanopyridine <i>N</i>-oxide
• Authors of publication: Moreno-Fuquen, Rodolfo; Arana, Carolina; De Simone, Carlos A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2805
• a: 7.8743 ± 0.0008 Å
• b: 6.0582 ± 0.0006 Å
• c: 11.6278 ± 0.001 Å
• α: 90°
• β: 91.973 ± 0.006°
• γ: 90°
• Cell volume: 554.36 ± 0.09 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes