Information card for entry 8000414

Structure parameters

• Formula: C48 H24 Cl12 O6 S4
• Calculated formula: C48 H24 Cl12 O6 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: 7.1814 ± 0.0006 Å
• b: 7.674 ± 0.0006 Å
• c: 21.6396 ± 0.0017 Å
• α: 96.108 ± 0.001°
• β: 98.58 ± 0.001°
• γ: 92.34 ± 0.001°
• Cell volume: 1170.57 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0262
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No