Information card for entry 4344975

Structure parameters

• Formula: C24 H16 Bi I6 S16
• Calculated formula: C24 H16 Bi I6 S16
• SMILES: C1=CSC(S1)=C1SC=CS1.C1(SC=CS1)=C1SC=CS1.[Bi]([I-])(I)([I-])([I-])(I)I.S1C=CSC1=C1SC=CS1.C1=CSC(S1)=C1SC=CS1
• 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: 10.237 ± 0.008 Å
• b: 10.46 ± 0.005 Å
• c: 11.166 ± 0.008 Å
• α: 84.283 ± 0.015°
• β: 80.45 ± 0.02°
• γ: 85.85 ± 0.03°
• Cell volume: 1171.3 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1048
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No