Information card for entry 7132548

Structure parameters

• Formula: C78 H82 N6 O6 Th
• Calculated formula: C70 H66 N6 O4 Th
• SMILES: [Th]1234567([O]=C(O1)c1ccccc1)([O]=C(O2)c1ccccc1)[n]1c2c(c(c1=C(c1n3c(c(c1CC)CC)c1[n]4c(ccc1)c1[n]5c(c(c1CC)CC)=C(c1n6c(c(c1CC)CC)c1[n]7c2ccc1)c1ccccc1)c1ccccc1)CC)CC
• 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: 14.3339 ± 0.0012 Å
• b: 14.7275 ± 0.0009 Å
• c: 17.9016 ± 0.0011 Å
• α: 92.412 ± 0.005°
• β: 90.923 ± 0.006°
• γ: 117.468 ± 0.007°
• Cell volume: 3347.4 ± 0.5 ų
• Cell temperature: 99.9 ± 0.6 K
• Ambient diffraction temperature: 99.9 ± 0.6 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1376
• Residual factor for significantly intense reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.2335
• Weighted residual factors for all reflections included in the refinement: 0.2638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No