Information card for entry 4065691

Structure parameters

• Common name: UCI47
• Formula: C27 H42 I N3 U
• Calculated formula: C27 H42 I N3 U
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[U]167892345([c]2([c]8([c]7([c]6([c]12C)C)C)C)C)([N]1=C2N9CCCN2CCC1)I)C)C)C)C
• Title of publication: Utility of the 1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidinato Ligand, (hpp)−, in Stabilizing Uranium Metallocene Mono-Alkyl and “Tuck-in” Complexes
• Authors of publication: Montalvo, Elizabeth; Ziller, Joseph W.; DiPasquale, Antonio G.; Rheingold, Arnold L.; Evans, William J.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 9
• Pages of publication: 2104
• a: 8.9362 ± 0.0012 Å
• b: 18.274 ± 0.002 Å
• c: 16.592 ± 0.002 Å
• α: 90°
• β: 93.455 ± 0.002°
• γ: 90°
• Cell volume: 2704.6 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No