Information card for entry 4345133

Structure parameters

• Formula: C6 H4 Bi I4 S4
• Calculated formula: C6 H4 Bi I4 S4
• Title of publication: Mono- and Mixed-Valence Tetrathiafulvalene Semiconductors (TTF)BiI4 and (TTF)4BiI6 with 1D and 0D Bismuth-Iodide Networks.
• Authors of publication: Evans, Hayden A.; Labram, John G.; Smock, Sara R.; Wu, Guang; Chabinyc, Michael L.; Seshadri, Ram; Wudl, Fred
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 395 - 401
• a: 7.6774 ± 0.0009 Å
• b: 31.819 ± 0.004 Å
• c: 14.1598 ± 0.0016 Å
• α: 90°
• β: 104.535 ± 0.002°
• γ: 90°
• Cell volume: 3348.3 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No