Information card for entry 2105868

Structure parameters

• Common name: Pyridine-N-oxide
• Chemical name: Pyridine-N-oxide
• Formula: C5 H5 N O
• Calculated formula: C5 H5 N O
• SMILES: n1(=O)ccccc1
• Title of publication: Isothermal and isochoric crystallization of highly hygroscopic pyridine <i>N</i>-oxide of aqueous solution
• Authors of publication: Patyk, Ewa; Marciniak, Jedrzej; Tomkowiak, Hanna; Katrusiak, Andrzej; Merz, Klaus
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: 487 - 491
• a: 5.5678 ± 0.0014 Å
• b: 5.5678 ± 0.0014 Å
• c: 13.514 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 418.94 ± 0.19 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No