Information card for entry 7247671

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: 20.7153 ± 0.0006 Å
• b: 9.9754 ± 0.0003 Å
• c: 7.3562 ± 0.0002 Å
• α: 90°
• β: 107.185 ± 0.002°
• γ: 90°
• Cell volume: 1452.25 ± 0.07 ų
• Cell temperature: 323 ± 2 K
• Ambient diffraction temperature: 323 ± 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: 0.0404
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No