Information card for entry 2104817

Structure parameters

• Chemical name: Trans-1-(3, 5-di-t-butylphenyl)-2-(3, 4-benzo-5, 7-di-t-butylphenanthrenyl)-ethylene
• Formula: C42 H50
• Calculated formula: C42 H50
• SMILES: CC(c1cc(cc2c1c1c(cc2)ccc2c1cc(/C=C/c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc2)C(C)(C)C)(C)C
• Title of publication: Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well
• Authors of publication: Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: 622 - 638
• a: 9.7954 ± 0.0007 Å
• b: 28.071 ± 0.002 Å
• c: 12.519 ± 0.0009 Å
• α: 90°
• β: 96.349 ± 0.001°
• γ: 90°
• Cell volume: 3421.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1645
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1862
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes