Information card for entry 7247670

Structure parameters

• Formula: C20 H8 I3 N4 S10
• Calculated formula: C20 H8 I3 N4 S10
• Title of publication: High pressure behaviour of the organic semiconductor salt (TTF-BTD)₂I₃.
• Authors of publication: Montisci, Fabio; Lanza, Arianna; Fisch, Martin; Sonneville, Camille; Geng, Yan; Decurtins, Silvio; Reber, Christian; Liu, Shi-Xia; Macchi, Piero
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 45
• Pages of publication: 31410 - 31417
• a: 20.7416 ± 0.0007 Å
• b: 9.9967 ± 0.0003 Å
• c: 7.4017 ± 0.0002 Å
• α: 90°
• β: 107.298 ± 0.003°
• γ: 90°
• Cell volume: 1465.31 ± 0.08 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No