Information card for entry 2100522

Structure parameters

• Common name: N-oxipicoline
• Chemical name: 4-methylpyridine-N-oxide
• Formula: C6 D7 N O
• Calculated formula: C6 D7 N O
• SMILES: [n]1(=O)c(c(c(c(c1[2H])[2H])C([2H])([2H])[2H])[2H])[2H]
• Title of publication: Synchrotron and neutron diffraction study of 4-methylpyridine-<i>N</i>-oxide at low temperature
• Authors of publication: Damay, F.; Carretero-Genevrier, A.; Cousson, A.; Rodriguez-Carvajal, J.; Van Beek, W.; Fillaux, F.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: 627 - 633
• a: 15.41038 ± 0.00019 Å
• b: 15.41038 ± 0.00019 Å
• c: 19.68 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4673.6 ± 0.11 ų
• Cell temperature: 10 K
• Ambient diffraction temperature: 10 K
• Number of distinct elements: 4
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Goodness-of-fit parameter for all reflections: 2.35
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.2253 Å
• Diffraction radiation type: ConstantWavelengthNeutronDiffraction
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes