Information card for entry 2201019

Structure parameters

• Chemical name: Isopropyl cyclohexane
• Formula: C9 H18
• Calculated formula: C9 H18
• SMILES: C1(CCCCC1)C(C)C
• Title of publication: Treatment of `twinning' in isopropylcyclohexane
• Authors of publication: David R. Allan; Pamela A. McGregor; Lorna J. McLachlan; Simon Parsons; Colin R. Pulham
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o652 - o655
• a: 15.689 ± 0.008 Å
• b: 5.298 ± 0.003 Å
• c: 10.641 ± 0.006 Å
• α: 90°
• β: 101.79 ± 0.01°
• γ: 90°
• Cell volume: 865.8 ± 0.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.2366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0405
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No