Information card for entry 4127307

Structure parameters

• Formula: C57 H58 Cl2 N6 O2 U
• Calculated formula: C57 H58 Cl2 N6 O2 U
• SMILES: c12c(c(c3c4cccc5c6c(c(c7=C(c8c(c(c9c%10cccc%11c%12c(c(c(=C1c1ccccc1)[n]%12[U](n23)([n]45)([n]67)(n89)([n]%10%11)(=O)=O)CC)CC)CC)CC)c1ccccc1)CC)CC)CC)CC.C(Cl)Cl
• 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: 13.264 ± 0.002 Å
• b: 13.7607 ± 0.0016 Å
• c: 15.981 ± 0.002 Å
• α: 84.014 ± 0.005°
• β: 79.109 ± 0.005°
• γ: 77.062 ± 0.004°
• Cell volume: 2785.8 ± 0.6 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: 0.05
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No