Information card for entry 2241226

Structure parameters

• Chemical name: 3-Bromopyridine <i>N</i>-oxide
• Formula: C5 H4 Br N O
• Calculated formula: C5 H4 Br N O
• SMILES: Brc1cn(=O)ccc1
• Title of publication: Crystal structure of 3-bromopyridine <i>N</i>-oxide
• Authors of publication: Hutchinson, Matthew G.; Lynch, Will E.; Padgett, Clifford W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: o869
• a: 7.832 ± 0.005 Å
• b: 18.398 ± 0.01 Å
• c: 8.298 ± 0.005 Å
• α: 90°
• β: 92.906 ± 0.005°
• γ: 90°
• Cell volume: 1194.1 ± 1.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.071
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes