Information card for entry 4127303

Structure parameters

• Formula: C60 H66 N6 O
• Calculated formula: C60 H66 N6 O
• SMILES: c12c(c(c(C(=c3c(c(c(c4cccc(c5c(c(c(C(=c6c(c(c(c7cccc1n7)n6)CC)CC)c1ccccc1)[nH]5)CC)CC)n4)n3)CC)CC)c1ccccc1)[nH]2)CC)CC.C1CCCO1
• 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: 13.5452 ± 0.0007 Å
• b: 13.9827 ± 0.0006 Å
• c: 14.4207 ± 0.0011 Å
• α: 92.95 ± 0.005°
• β: 113.741 ± 0.006°
• γ: 93.357 ± 0.004°
• Cell volume: 2487.4 ± 0.3 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: 0.0603
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No