Information card for entry 4134264

Structure parameters

• Formula: C53 H50 Cl2 F6 S6 Sb
• Calculated formula: C53 H50 Cl2 F6 S6 Sb
• SMILES: [Sb](F)(F)(F)(F)(F)[F-].s1c2C=Cc3sc(cc3)C#Cc3sc(C#Cc4sc(C=Cc5sc(cc5)C#Cc5sc(C#Cc1cc2)c(CCCC)c5CCCC)cc4)c(CCCC)c3CCCC.C(Cl)Cl
• Title of publication: Preparation, Spectroscopic Characterization and Theoretical Study of a Three-Dimensional Conjugated 70 π-Electron Thiophene 6-mer Radical Cation π-Dimer
• Authors of publication: Fujiwara, Toshihiro; Muranaka, Atsuya; Nishinaga, Tohru; Aoyagi, Shinobu; Kobayashi, Nagao; Uchiyama, Masanobu; Otani, Hiroyuki; Iyoda, Masahiko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 14.1298 ± 0.0016 Å
• b: 38.475 ± 0.004 Å
• c: 38.518 ± 0.004 Å
• α: 90°
• β: 93.824 ± 0.007°
• γ: 90°
• Cell volume: 20893 ± 4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2195
• Residual factor for significantly intense reflections: 0.1667
• Weighted residual factors for significantly intense reflections: 0.3627
• Weighted residual factors for all reflections included in the refinement: 0.3857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.83
• Diffraction radiation wavelength: 0.4139 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No