Information card for entry 4065689

Structure parameters

• Formula: C42 H55 N3 U
• Calculated formula: C42 H55 N3 U
• SMILES: [U]123456789([N]%10=C%11N1CCCN%11CCC%10)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)([c]1([c]6([c]7([c]8([c]91C)C)C)C)C)C#Cc1ccccc1.c1ccccc1C
• 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: 10.4092 ± 0.0011 Å
• b: 10.3444 ± 0.0011 Å
• c: 34.255 ± 0.004 Å
• α: 90°
• β: 91.4437 ± 0.0013°
• γ: 90°
• Cell volume: 3687.3 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.0512
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.341
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No