Information card for entry 4116372

Structure parameters

• Formula: C22 H18
• Calculated formula: C22 H18
• SMILES: c1(ccc(cc1)C12C3C4C5C3C1C5C24)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: 5.5066 ± 0.0008 Å
• b: 5.939 ± 0.0015 Å
• c: 12.165 ± 0.002 Å
• α: 88.964 ± 0.015°
• β: 76.982 ± 0.014°
• γ: 66.04 ± 0.02°
• Cell volume: 353.01 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0791
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections: 0.1369
• Weighted residual factors for significantly intense reflections: 0.1099
• Goodness-of-fit parameter for all reflections: 1.046
• Goodness-of-fit parameter for significantly intense reflections: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No