Information card for entry 8000409

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: 7.5681 ± 0.0004 Å
• b: 7.6518 ± 0.0004 Å
• c: 30.5589 ± 0.0016 Å
• α: 85.7256 ± 0.0008°
• β: 89.8676 ± 0.0009°
• γ: 88.1423 ± 0.0008°
• Cell volume: 1763.8 ± 0.16 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0391
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No