Information card for entry 4130198

Structure parameters

• Formula: C28 H16 F6 S4 Ta
• Calculated formula: C28 H16 F6 S4 Ta
• SMILES: c12sc3ccccc3c2sc2ccccc12.F[Ta](F)(F)(F)(F)[F-].c1cccc2c1sc1c3ccccc3sc21
• Title of publication: Benzothienobenzothiophene-Based Molecular Conductors: High Conductivity, Large Thermoelectric Power Factor, and One-Dimensional Instability.
• Authors of publication: Kiyota, Yasuhiro; Kadoya, Tomofumi; Yamamoto, Kaoru; Iijima, Kodai; Higashino, Toshiki; Kawamoto, Tadashi; Takimiya, Kazuo; Mori, Takehiko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 11
• Pages of publication: 3920 - 3925
• a: 13.763 ± 0.003 Å
• b: 13.763 ± 0.003 Å
• c: 6.746 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1277.8 ± 0.9 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No