Information card for entry 7160237

Structure parameters

• Formula: C78 H86 S8
• Calculated formula: C78 H86 S8
• Title of publication: Extended tetrathiafulvalene with a pentaleno[1,2-<i>b</i>:4,5-<i>b</i>']difluorene core - a donor-acceptor multi-redox system.
• Authors of publication: Granhøj, Jeppe; Pedersen, Viktor Bliksted Roug; Mikkelsen, Kurt V.; Nielsen, Mogens Brøndsted
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 47
• Pages of publication: 9259 - 9265
• a: 22.963 ± 0.002 Å
• b: 16.761 ± 0.0013 Å
• c: 26.077 ± 0.003 Å
• α: 90°
• β: 96.82°
• γ: 90°
• Cell volume: 9965.6 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.1009
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No