Information card for entry 2208065

Structure parameters

• Chemical name: trans-1,2-dimethyl-cyclohexane
• Formula: C8 H16
• Calculated formula: C8 H16
• SMILES: [C@@H]1([C@@H](CCCC1)C)C.[C@H]1([C@H](CCCC1)C)C
• Title of publication: <i>trans</i>-1,2-Dimethylcyclohexane
• Authors of publication: Bream, Richard; Watkin, David; Cowley, Andrew
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o785 - o787
• a: 5.3403 ± 0.0004 Å
• b: 19.441 ± 0.0015 Å
• c: 7.4446 ± 0.0007 Å
• α: 90°
• β: 92.378 ± 0.004°
• γ: 90°
• Cell volume: 772.24 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 2
• 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: 0.0828
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections: 0.1487
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes