Information card for entry 1506514

Structure parameters

• Chemical name: 1,4-Bis-(2-methyl-phenyl)-benzene
• Formula: C20 H18
• Calculated formula: C20 H18
• SMILES: c1(ccc(cc1)c1c(cccc1)C)c1c(C)cccc1
• 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: 10.7905 ± 0.0012 Å
• b: 7.675 ± 0.0008 Å
• c: 17.5436 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1452.9 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 2
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No