Information card for entry 4301860

Structure parameters

• Formula: C94 H130 Cl8 Co N2 O4 U
• Calculated formula: C80 H98 Cl4 Co N2 O4 U
• SMILES: c1(cc(cc(c1)C(C)(C)C)C(C)(C)C)[N]1[U]2(=O)(OC(=CC=1c1ccccc1)c1ccccc1)([N](c1cc(cc(c1)C(C)(C)C)C(C)(C)C)=C(C=C(O2)c1ccccc1)c1ccccc1)=O.[c]12([c]3([c]4(C)[Co]5678913([c]4([c]25C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C)C)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Exploring the Effects of Reduction or Lewis Acid Coordination on the U=O Bond of the Uranyl Moiety
• Authors of publication: Trevor W. Hayton; Guang Wu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 3065 - 3072
• a: 13.3757 ± 0.0012 Å
• b: 15.88 ± 0.0015 Å
• c: 22.599 ± 0.002 Å
• α: 90°
• β: 92.861 ± 0.003°
• γ: 90°
• Cell volume: 4794.2 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.1186
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.2249
• Weighted residual factors for all reflections included in the refinement: 0.2428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No