Information card for entry 2226424

Structure parameters

• Chemical name: 1-(2-Phenylethyl)adamantane
• Formula: C18 H24
• Calculated formula: C18 H24
• SMILES: C12(CC3CC(CC(C1)C3)C2)CCc1ccccc1
• Title of publication: 1-(2-Phenylethyl)adamantane
• Authors of publication: Rouchal, Michal; Nečas, Marek; Vícha, Robert
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1736
• a: 6.4844 ± 0.0005 Å
• b: 7.5109 ± 0.0005 Å
• c: 28.5305 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1389.54 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 2
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.295
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes