Information card for entry 7213204

Structure parameters

• Formula: C8 H14 N2 O2
• Calculated formula: C8 H14 N2 O2
• Title of publication: Infinite, undulating chains of intermolecularly hydrogen bonded (E,E)-2,2-dimethylcyclohexane-1,3-dione dioximes in the solid state. A single crystal X-ray, charge density distribution and spectroscopic study
• Authors of publication: Marsman, Albert W.; van Walree, Cornelis A.; Havenith, Remco W. A.; Jenneskens, Leonardus W.; Lutz, Martin; Spek, Anthony L.; Lutz, Egbertus T. G.; van der Maas, Joop H.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 3
• Pages of publication: 501
• a: 10.0872 ± 0.0002 Å
• b: 11.797 ± 0.0002 Å
• c: 7.7925 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 927.3 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No