Information card for entry 2104819

Structure parameters

• Chemical name: Trans-1-(para-tert-butylphenyl)-2-(2-benzo[c]phenanthrenyl)ethylene
• Formula: C30 H26
• Calculated formula: C30 H26
• SMILES: c1c(ccc(/C=C/c2ccc3ccc4ccc5ccccc5c4c3c2)c1)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: 15.8912 ± 0.0015 Å
• b: 15.343 ± 0.0014 Å
• c: 8.6285 ± 0.0008 Å
• α: 90°
• β: 92.68 ± 0.002°
• γ: 90°
• Cell volume: 2101.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1378
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No