Information card for entry 7236926

Structure parameters

• Formula: C18 H8 N4 S Se3
• Calculated formula: C18 H8 N4 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: 12.4011 ± 0.0008 Å
• b: 3.8012 ± 0.0003 Å
• c: 18.4421 ± 0.0013 Å
• α: 90°
• β: 104.179 ± 0.007°
• γ: 90°
• Cell volume: 842.86 ± 0.11 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• 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: 0.0604
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1732
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.403
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No