Information card for entry 1564698

Structure parameters

• Formula: C20 H10 Na8 O21 S8
• Calculated formula: C20 Na8 O21 S8
• 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: 9.9733 ± 0.0006 Å
• b: 23.7417 ± 0.0016 Å
• c: 6.7824 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1605.96 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 72
• Hermann-Mauguin space group symbol: I b a m
• Hall space group symbol: -I 2 2c
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No