Information card for entry 4112315

Structure parameters

• Chemical name: 4,5:4''''',5'''''-Bis(bicyclo[2.2.2]octeno)- 3',4':3'',4'':3''',4''':3'''',4''''-tetraxis (bicyclo[2.2.2]octeno)- 2,2':5',2'':5'',2''':5''',2'''':5'''',2''''- sexithiophene dication bis(hexafluoroantimonate)
• Formula: C61 H64 Cl2 F12 S6 Sb2
• Calculated formula: C61 H64 Cl2 F12 S6 Sb2
• SMILES: [Sb](F)(F)([F-])(F)(F)F.[Sb](F)(F)(F)([F-])(F)F.s1c(c2c(C3CCC2CC3)c1c1sc(c2C3CCC(c12)CC3)c1sc(c2c1C1CCC2CC1)c1sc2c(C3CCC2CC3)c1)c1sc(c2C3CCC(CC3)c12)c1sc2c(c1)C1CCC2CC1.ClCCl
• 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: 11.197 ± 0.005 Å
• b: 16.574 ± 0.005 Å
• c: 16.88 ± 0.005 Å
• α: 79.113 ± 0.005°
• β: 82.739 ± 0.005°
• γ: 77.222 ± 0.005°
• Cell volume: 2988.3 ± 1.8 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: 0.1598
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No