Information card for entry 1564699

Structure parameters

• Formula: C10 H4 Cs4 O10 S4
• Calculated formula: C10 Cs4 O10 S4
• Title of publication: Effects of intervalence charge transfer interaction between π-stacked mixed valent tetrathiafulvalene ligands on the electrical conductivity of 3D metal‒organic frameworks
• Authors of publication: Zhang, Shiyu; Panda, Dillip K.; Yadav, Ashok; Zhou, Wei; Saha, Sourav
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 7.3641 ± 0.0005 Å
• b: 12.7617 ± 0.0008 Å
• c: 22.6074 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2124.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No