Information card for entry 7236925

Structure parameters

• Formula: C6 H4 S Se3
• Calculated formula: C6 H4 S Se3
• Title of publication: Spectroscopic, electronic and computational properties of a mixed tetrachalcogenafulvalene and its charge transfer complex
• Authors of publication: Walwyn, Robert J.; Chan, Bun; Usov, Pavel M.; Solomon, Marcello B.; Duyker, Samuel G.; Koo, Jin Young; Kawano, Masaki; Turner, Peter; Kepert, Cameron J.; D'Alessandro, Deanna M.
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2018
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 1092
• a: 8.1836 ± 0.0002 Å
• b: 8.4919 ± 0.0002 Å
• c: 13.1439 ± 0.0003 Å
• α: 101.046 ± 0.002°
• β: 99.302 ± 0.002°
• γ: 96.025 ± 0.002°
• Cell volume: 875.96 ± 0.04 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0625
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No