Information card for entry 1573422

Structure parameters

• Formula: C28 H32 Cl O4 S12
• Calculated formula: C28 H32 Cl O4 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: 6.6158 ± 0.0002 Å
• b: 8.0542 ± 0.0003 Å
• c: 32.5826 ± 0.0007 Å
• α: 93.731 ± 0.003°
• β: 92.451 ± 0.002°
• γ: 99.953 ± 0.003°
• Cell volume: 1703.83 ± 0.09 ų
• Cell temperature: 446.15 K
• Ambient diffraction temperature: 446.15 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: 0.0537
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1054
• 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: Yes
• Has Fobs: No