Information card for entry 2104820

Structure parameters

• Chemical name: 2,2",4,4",6,6"-hexa-tert-butyl-azobenzene
• Formula: C36 H58 N2
• Calculated formula: C36 H58 N2
• SMILES: N(c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)=Nc1c(cc(cc1C(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: 16.495 ± 0.003 Å
• b: 17.36 ± 0.003 Å
• c: 23.009 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6589 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.1428
• Residual factor for significantly intense reflections: 0.0847
• Weighted residual factors for significantly intense reflections: 0.2108
• Weighted residual factors for all reflections included in the refinement: 0.2396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No