Information card for entry 2104814

Structure parameters

• Chemical name: 2,5-bis(3,5-di-tert-butylphenyl)-2,5-dimethylhexane
• Formula: C36 H58
• Calculated formula: C36 H58
• SMILES: CC(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(CCC(c1cc(cc(c1)C(C)(C)C)C(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: 9.868 ± 0.0007 Å
• b: 9.9061 ± 0.0007 Å
• c: 9.9285 ± 0.0007 Å
• α: 77.626 ± 0.003°
• β: 60.758 ± 0.003°
• γ: 76.286 ± 0.003°
• Cell volume: 817.15 ± 0.1 ų
• Cell temperature: 128 ± 2 K
• Ambient diffraction temperature: 128 ± 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: 0.2047
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.2279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes