Information card for entry 8000406

Structure parameters

• Formula: C40 H20 Cl4 N4 O2 S4
• Calculated formula: C40 H20 Cl4 N4 O2 S4
• Title of publication: Incorporating Spacer Molecules into the Tetrathiafulvalene-p-Chloranil Charge-Transfer Framework: Modulating the Neutral-Ionic Phase Transition.
• Authors of publication: Takahashi, Yukihiro; Takehisa, Mika; Tanaka, Eri; Harada, Jun; Kumai, Reiji; Inabe, Tamotsu
• Journal of publication: The journal of physical chemistry letters
• Year of publication: 2020
• Pages of publication: 1336
• a: 7.5852 ± 0.0005 Å
• b: 7.6749 ± 0.0005 Å
• c: 30.624 ± 0.0018 Å
• α: 85.5563 ± 0.0009°
• β: 89.7552 ± 0.001°
• γ: 88.3859 ± 0.0009°
• Cell volume: 1776.7 ± 0.2 ų
• Cell temperature: 230 K
• Ambient diffraction temperature: 230 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No