Information card for entry 1552167

Structure parameters

• Formula: C19.46 H9.44 La0.57 O5.49 S2.29
• Calculated formula: C19.4633 H9.444 La0.566929 O5.48659 S2.29086
• 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: 28.14 ± 0.003 Å
• b: 40.411 ± 0.003 Å
• c: 83.201 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 94613 ± 16 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: 0.1535
• Residual factor for significantly intense reflections: 0.1142
• Weighted residual factors for significantly intense reflections: 0.3327
• Weighted residual factors for all reflections included in the refinement: 0.3654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.332
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No