Information card for entry 4110713

Structure parameters

• Chemical name: Hexakis(N-3,6-di-n-butoxylcarbazolyl)benzene, acetonitrile solvate
• Formula: C134 H147 N10 O12
• Calculated formula: C134 H147 N10 O12
• Title of publication: Very Fast Electron Migrations within p-Doped Aromatic Cofacial Arrays Leading to Three-Dimensional (Toroidal) π-Delocalization
• Authors of publication: Sergiy V. Rosokha; Ivan S. Neretin; Duoli Sun; Jay K. Kochi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 9394 - 9407
• a: 39.292 ± 0.002 Å
• b: 16.3439 ± 0.0009 Å
• c: 40.408 ± 0.002 Å
• α: 90°
• β: 111.055 ± 0.002°
• γ: 90°
• Cell volume: 24217 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1523
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1768
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No