Information card for entry 1552168

Structure parameters

• Formula: C28.5 H20 La N O7.5 S3
• Calculated formula: C28.5 H20 La N O7.5 S3
• Title of publication: Diverse π‒π stacking motifs modulate electrical conductivity in tetrathiafulvalene-based metal‒organic frameworks
• Authors of publication: Xie, Lilia S.; Alexandrov, Eugeny V.; Skorupskii, Grigorii; Proserpio, Davide M.; Dincă, Mircea
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 11.099 ± 0.007 Å
• b: 14.956 ± 0.01 Å
• c: 19.81 ± 0.008 Å
• α: 85.806 ± 0.015°
• β: 88.145 ± 0.016°
• γ: 86.963 ± 0.013°
• Cell volume: 3274 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1322
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1853
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No