Information card for entry 4113654

Structure parameters

• Formula: C57 H92 N6 O3 U
• Calculated formula: C57 H92 N6 O3 U
• SMILES: [U]12345(Oc6c(cc(cc6C[N]63CC[N]4(CC[N]5(CC6)Cc3c(O2)c(cc(c3)C(C)(C)C)C(C)(C)C)Cc2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)N=N#N.CCCCCC
• Title of publication: Uranium Tris-aryloxide Derivatives Supported by Triazacyclononane: Engendering a Reactive Uranium(III) Center with a Single Pocket for Reactivity
• Authors of publication: Ingrid Castro-Rodriguez; Kristian Olsen; Peter Gantzel; Karsten Meyer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 4565 - 4571
• a: 14.563 ± 0.005 Å
• b: 19.866 ± 0.007 Å
• c: 24.082 ± 0.008 Å
• α: 90°
• β: 100.187 ± 0.005°
• γ: 90°
• Cell volume: 6857 ± 4 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: 0.1117
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No