Information card for entry 2201687

Structure parameters

• Formula: C18 H20
• Calculated formula: C18 H20
• SMILES: C12(CC3CC(C1)CC(C2)C3)C#Cc1ccccc1
• Title of publication: 1-(Phenylethynyl)adamantane
• Authors of publication: Alan L. Raine; Craig M. Williams; Paul V. Bernhardt
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o1439 - o1440
• a: 9.05 ± 0.001 Å
• b: 14.224 ± 0.001 Å
• c: 11.081 ± 0.001 Å
• α: 90°
• β: 107.986 ± 0.009°
• γ: 90°
• Cell volume: 1356.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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 all reflections: 0.1162
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1732
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes