Information card for entry 4112314

Structure parameters

• Chemical name: 4,5:4''',5'''-Bis(bicyclo[2.2.2]octeno)- 3',4':3'',4''-bis(bicyclo[2.2.2]octano)- 2,2':5',2'',5'',2'''-quarterthiophene dication bis(hexafluoroantimonate)
• Formula: C40 H42 F12 S4 Sb2
• Calculated formula: C40 H42 F12 S4 Sb2
• Title of publication: Crystal Structures and Spectroscopic Characterization of Radical Cations and Dications of Oligothiophenes Stabilized by Annelation with Bicyclo[2.2.2]octene Units: Sterically Segregated Cationic Oligothiophenes
• Authors of publication: Tohru Nishinaga; Atsushi Wakamiya; Daisuke Yamazaki; Koichi Komatsu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 3163 - 3174
• a: 7.918 ± 0.005 Å
• b: 9.912 ± 0.005 Å
• c: 13.964 ± 0.005 Å
• α: 109.542 ± 0.005°
• β: 100.177 ± 0.005°
• γ: 97.274 ± 0.005°
• Cell volume: 996 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No