Information card for entry 4127301

Structure parameters

• Formula: C64 H72 Cl2 N6 O2 Th
• Calculated formula: C64 H72 Cl2 N6 O2 Th
• Title of publication: In-Plane Thorium(IV), Uranium(IV), and Neptunium(IV) Expanded Porphyrin Complexes.
• Authors of publication: Brewster, 2nd, James T; Mangel, Daniel N.; Gaunt, Andrew J.; Saunders, Douglas P.; Zafar, Hadiqa; Lynch, Vincent M.; Boreen, Michael A.; Garner, Mary E.; Goodwin, Conrad A. P.; Settineri, Nicholas S.; Arnold, John; Sessler, Jonathan L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 13.6652 ± 0.0003 Å
• b: 13.9046 ± 0.0004 Å
• c: 18.5599 ± 0.0004 Å
• α: 106.776 ± 0.002°
• β: 95.603 ± 0.002°
• γ: 105.556 ± 0.002°
• Cell volume: 3193.67 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No