Information card for entry 7234232

Structure parameters

• Formula: C22 H16 N4 S6
• Calculated formula: C22 H16 N4 S6
• Title of publication: Electronic engineering of a tetrathiafulvalene charge-transfer salt via reduced symmetry induced by combined substituents
• Authors of publication: Kiyota, Yasuhiro; Jeon, Ie-Rang; Jeannin, olivier; Beau, Maxime; Kawamoto, Tadashi; Alemany, Pere; Canadell, Enric; Mori, Takehiko; Fourmigue, Marc
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2019
• a: 3.8415 ± 0.0003 Å
• b: 7.627 ± 0.0007 Å
• c: 18.9474 ± 0.0017 Å
• α: 90.79 ± 0.003°
• β: 90.292 ± 0.003°
• γ: 93.35 ± 0.003°
• Cell volume: 554.13 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No