Information card for entry 4116374

Structure parameters

• Common name: Phenylbicubane
• Chemical name: 1-Phenyl-p-[2]cubyl
• Formula: C22 H18
• Calculated formula: C22 H18
• SMILES: C12(C3C4C5(C3C1C5C24)c1ccccc1)C12C3C4C5C3C1C5C24
• Title of publication: Building with Cubane-1,4-diyl. Synthesis of Aryl-Substituted Cubanes, p-[n]Cubyls, and Cubane-Separated Bis(arenes)1
• Authors of publication: Eaton, Philip E.; Pramod, Kakumanu; Emrick, Todd; Gilardi, Richard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Journal issue: 17
• Pages of publication: 4111 - 4123
• a: 5.889 ± 0.004 Å
• b: 34.22 ± 0.011 Å
• c: 7.69 ± 0.003 Å
• α: 90°
• β: 107.52 ± 0.04°
• γ: 90°
• Cell volume: 1477.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1432
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections: 0.2674
• Weighted residual factors for significantly intense reflections: 0.1913
• Goodness-of-fit parameter for all reflections: 1.049
• Goodness-of-fit parameter for significantly intense reflections: 1.165
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No