Information card for entry 2241914

Structure parameters

• Common name: 3,5-lutidine N-oxide dihydrate
• Chemical name: 3,5-Dimethylpyridine <i>N</i>-oxide dihydrate
• Formula: C7 H13 N O3
• Calculated formula: C7 H13 N O3
• Title of publication: Crystal structure of 3,5-dimethylpyridine <i>N</i>-oxide dihydrate
• Authors of publication: Merino García, Rosario; Ríos-Merino, Francisco Javier; Bernès, Sylvain; Reyes-Ortega, Yasmi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 12
• Pages of publication: 1687 - 1690
• a: 8.7709 ± 0.0012 Å
• b: 6.9476 ± 0.0009 Å
• c: 14.529 ± 0.0017 Å
• α: 90°
• β: 90.966 ± 0.012°
• γ: 90°
• Cell volume: 885.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0959
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes