Information card for entry 7245641

Structure parameters

• Formula: C10 H12 S4 Se2
• Calculated formula: C10 H12 S4 Se2
• Title of publication: Oxidation-induced activation of chalcogen bonding in redox-active bis(selenomethyl)tetrathiafulvalene derivatives
• Authors of publication: Beau, Maxime; Jeannin, olivier; Fourmigué, Marc; Senzier, Pascale; Barriere, Frederic; Jeon, Ie-Rang
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 16.179 ± 0.009 Å
• b: 8.23 ± 0.005 Å
• c: 11.342 ± 0.007 Å
• α: 90°
• β: 96.59 ± 0.03°
• γ: 90°
• Cell volume: 1500.2 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1271
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.1854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No