Information card for entry 7247672

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: 20.718 ± 0.004 Å
• b: 9.96 ± 0.0008 Å
• c: 7.3352 ± 0.0008 Å
• α: 90°
• β: 107.07 ± 0.013°
• γ: 90°
• Cell volume: 1446.9 ± 0.4 ų
• Cell temperature: 283 ± 8 K
• Ambient diffraction temperature: 283 ± 8 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: 0.0484
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No