Information card for entry 7245640

Structure parameters

• Formula: C10 H12 Br S4 Se2
• Calculated formula: C10 H12 Br S4 Se2
• SMILES: C1(SC(=C(S1)[Se]C)[Se]C)=C1SC(=C(C)S1)C.[Br-]
• 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: 6.9069 ± 0.0011 Å
• b: 11.158 ± 0.0015 Å
• c: 19.166 ± 0.003 Å
• α: 90°
• β: 92.399 ± 0.006°
• γ: 90°
• Cell volume: 1475.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0745
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1703
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No