Information card for entry 2104823

Structure parameters

• Chemical name: 2,15-di-(tert-butyl)-hexahelicene
• Formula: C34 H31.98 I0.02
• Calculated formula: C34 H31.98 I0.02
• 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: 9.888 ± 0.0006 Å
• b: 16.6917 ± 0.001 Å
• c: 30.5802 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5047.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0906
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No