Information card for entry 1506515

Structure parameters

• Chemical name: 1,4-Bis-(2-tert-butyl-phenyl)benzene
• Formula: C26 H30
• Calculated formula: C26 H30
• SMILES: c1(ccccc1C(C)(C)C)c1ccc(c2c(cccc2)C(C)(C)C)cc1
• Title of publication: Structure, conformation, and dynamic processes of the stereolabile atropisomers of hindered terphenyl hydrocarbons.
• Authors of publication: Lunazzi, Lodovico; Mazzanti, Andrea; Minzoni, Mirko; Anderson, J. Edgar
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 1291 - 1294
• a: 8.206 ± 0.004 Å
• b: 19.137 ± 0.009 Å
• c: 7.029 ± 0.003 Å
• α: 90°
• β: 108.955 ± 0.007°
• γ: 90°
• Cell volume: 1044 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0601
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No