Information card for entry 4306817

Structure parameters

• Formula: C45 H57 N2 U
• Calculated formula: C45 H57 N2 U
• SMILES: [U]12345678(=Nc9c(cccc9C(C)C)C(C)C)(N=C(c9ccccc9)c9ccccc9)([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C
• Title of publication: Probing the Chemistry, Electronic Structure and Redox Energetics in Organometallic Pentavalent Uranium Complexes
• Authors of publication: Christopher R. Graves; Anthony E. Vaughn; Eric J. Schelter; Brian L. Scott; Joe D. Thompson; David E. Morris; Jaqueline L. Kiplinger
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 11879 - 11891
• a: 10.424 ± 0.0009 Å
• b: 19.0426 ± 0.0017 Å
• c: 19.6998 ± 0.0018 Å
• α: 90°
• β: 98.987 ± 0.001°
• γ: 90°
• Cell volume: 3862.4 ± 0.6 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 4
• 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: 0.084
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No