Information card for entry 4086936

Structure parameters

• Formula: C43 H63 N3 O U
• Calculated formula: C43 H63 N3 O U
• SMILES: N1(CC[NH]2[U]34561(Oc1ccccc1)(N(CC2)c1c(cc(cc1C)C)C)[c]1([c]4([c]5([c]6([c]31C)C)C)C)C)c1c(cc(cc1C)C)C.CCCCC
• Title of publication: A Uranium(IV) Triamide Species with Brønsted Basic Ligand Character: Metal‒Ligand Cooperativity in the f Block
• Authors of publication: Kiernicki, John J.; Staun, Selena L.; Zeller, Matthias; Bart, Suzanne C.
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 3
• Pages of publication: 665
• a: 15.895 ± 0.003 Å
• b: 25.898 ± 0.005 Å
• c: 19.461 ± 0.004 Å
• α: 90°
• β: 90.05 ± 0.03°
• γ: 90°
• Cell volume: 8011 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0889
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1813
• Weighted residual factors for all reflections included in the refinement: 0.2014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No