Information card for entry 4112313

Structure parameters

• Chemical name: 4,5:4'',5''-Bis(bicyclo[2.2.2]octeno)- 3',4'-bicyclo[2.2.2]octano-2,2':5',2''- terthiophene radical cation hexafluoroantimonate
• Formula: C31 H34 Cl2 F6 S3 Sb
• Calculated formula: C31 H34 Cl2 F6 S3 Sb
• 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: 9.653 ± 0.005 Å
• b: 12.687 ± 0.005 Å
• c: 13.237 ± 0.005 Å
• α: 94.644 ± 0.005°
• β: 100.024 ± 0.005°
• γ: 98.039 ± 0.005°
• Cell volume: 1571.4 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.1856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No