Information card for entry 4110397

Structure parameters

• Chemical name: E,E-2,5-Bis(4-[bis(4-methoxyphenyl)amino]styryl) -3,4-di(n-butoxy)thiophene bis(hexafluoroantimonate)
• Formula: C56 H58 F12 N2 O6 S Sb2
• Calculated formula: C56 H58 F12 N2 O6 S Sb2
• Title of publication: Isolation and Crystal Structures of Two Singlet Bis(Triarylamine) Dications with Nonquinoidal Geometries
• Authors of publication: Shijun Zheng; Stephen Barlow; Chad Risko; Tiffany L. Kinnibrugh; Viktor N. Khrustalev; Simon C. Jones; Mikhail Yu. Antipin; Neil M. Tucker; Tatiana V. Timofeeva; Veaceslav Coropceanu; Jean-Luc Brédas; Seth R. Marder
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 1812 - 1817
• a: 13.0866 ± 0.0017 Å
• b: 14.366 ± 0.0019 Å
• c: 30.542 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5742 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1002
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No