Information card for entry 7132547

Structure parameters

• Formula: C61 H61 Cl0.08 F0.92 N6 Th
• Calculated formula: C61 H61 Cl0.08 F0.92 N6 Th
• Title of publication: Cyclopentadienyl capped thorium(IV) porphyrinoid complex.
• Authors of publication: Mangel, Daniel N.; Brewster, James T.; Juarez, Gabriel J.; Lynch, Vincent M.; Sessler, Jonathan L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 8
• Pages of publication: 1020 - 1022
• a: 16.63492 ± 0.00009 Å
• b: 11.85014 ± 0.00007 Å
• c: 24.83906 ± 0.00014 Å
• α: 90°
• β: 90.9154 ± 0.0005°
• γ: 90°
• Cell volume: 4895.8 ± 0.05 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• 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: 0.0311
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No