Information card for entry 4116373

Structure parameters

• Chemical name: (p-biphenyl)cubane
• Formula: C20 H16
• Calculated formula: C20 H16
• SMILES: C12(C3C4C5C3C1C5C24)c1ccc(cc1)c1ccccc1
• 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: 9.9531 ± 0.0009 Å
• b: 10.4357 ± 0.0011 Å
• c: 14.493 ± 0.0015 Å
• α: 89.126 ± 0.007°
• β: 89.068 ± 0.007°
• γ: 62.874 ± 0.004°
• Cell volume: 1339.5 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections: 0.1392
• Weighted residual factors for significantly intense reflections: 0.1073
• Goodness-of-fit parameter for all reflections: 1.028
• Goodness-of-fit parameter for significantly intense reflections: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No