Information card for entry 7245639

Structure parameters

• Formula: C10 H10 S6 Se2
• Calculated formula: C10 H10 S6 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: 15.7509 ± 0.0018 Å
• b: 13.2011 ± 0.0013 Å
• c: 15.8501 ± 0.0016 Å
• α: 90°
• β: 105.818 ± 0.003°
• γ: 90°
• Cell volume: 3170.9 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1344
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No