Information card for entry 1564701

Structure parameters

• Formula: C10 H8 K4 O12 S4
• Calculated formula: C10 K4 O12 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: 21.6112 ± 0.0012 Å
• b: 13.0967 ± 0.0007 Å
• c: 7.3463 ± 0.0004 Å
• α: 90°
• β: 97.934 ± 0.002°
• γ: 90°
• Cell volume: 2059.36 ± 0.19 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1907
• Weighted residual factors for all reflections included in the refinement: 0.2006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No