Information card for entry 1573420

Structure parameters

• Formula: C28 H32 F6 P S12
• Calculated formula: C28 H32 F6 P S12
• Title of publication: Molecular Conductors Based on Dimethylcyclohexene-Fused Tetrathiafulvalene
• Authors of publication: Fujisaki, Masahiro; Naito, Ryoya; Shirahata, Takashi; Kawasugi, Yoshitaka; Tajima, Naoya; Misaki, Yohji
• Journal of publication: Chemistry
• Year of publication: 2024
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 1509 - 1522
• a: 6.6582 ± 0.0003 Å
• b: 8.2694 ± 0.0004 Å
• c: 32.8995 ± 0.0009 Å
• α: 94.801 ± 0.003°
• β: 90.106 ± 0.003°
• γ: 99.151 ± 0.004°
• Cell volume: 1781.88 ± 0.13 ų
• Cell temperature: 263.15 K
• Ambient diffraction temperature: 263.15 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: 0.1209
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No