Information card for entry 7160236

Structure parameters

• Formula: C49 H36 Cl2 O2
• Calculated formula: C49 H36 Cl2 O2
• Title of publication: Extended tetrathiafulvalene with a pentaleno[1,2-b:4,5-b']difluorene core – A donor-acceptor multi-redox system
• Authors of publication: Granhøj, Jeppe; Pedersen, Viktor Bliksted Roug; Nielsen, Mogens Brøndsted; Mikkelsen, Kurt V.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• a: 8.0184 ± 0.0009 Å
• b: 9.0834 ± 0.0007 Å
• c: 12.9502 ± 0.0012 Å
• α: 87.358 ± 0.004°
• β: 77.624 ± 0.006°
• γ: 87.173 ± 0.005°
• Cell volume: 919.57 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1176
• 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