Information card for entry 7062539

Structure parameters

• Formula: C46 H32 N2 S4
• Calculated formula: C46 H32 N2 S4
• Title of publication: Synthesis of Bz-TTFs with polymerization sites and the properties of Li-ion batteries comprising them as active materials
• Authors of publication: Yoshimura, Aya; Yoshinouchi, Moeko; Hemmi, Keisuke; Aso, Yuto; Utsumi, Ryosuke; Shirahata, Takashi; Yao, Masaru; Misaki, Yohji
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 25
• Pages of publication: 11760 - 11764
• a: 7.3839 ± 0.0002 Å
• b: 11.7705 ± 0.0003 Å
• c: 22.5226 ± 0.0006 Å
• α: 79.201 ± 0.002°
• β: 82.931 ± 0.002°
• γ: 73.379 ± 0.002°
• Cell volume: 1837.46 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No