Information card for entry 2013768

Structure parameters

• Chemical name: cyclohexanone oxime
• Formula: C6 H11 N O
• Calculated formula: C6 H11 N O
• SMILES: O/N=C1/CCCCC1
• Title of publication: Twinning by merohedry in cyclohexanone oxime: a revised structure
• Authors of publication: Lutz, Martin; Spek, Anthony L.; Dabirian, Reza; van Walree, Cornelis A.; Jenneskens, Leonardus W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o127 - o129
• a: 20.983 ± 0.0003 Å
• b: 20.983 ± 0.0003 Å
• c: 7.621 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2905.88 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes