Information card for entry 7111264

Structure parameters

• Formula: C65 H99 N3 O4 U
• Calculated formula: C65 H99 N3 O4 U
• SMILES: [U]12345(Oc6ccc(cc6C(C)(C)C)C(C)(C)C)[N]6(CC[N]1(CC[N]2(CC6)Cc1c(O5)c(cc(c1)C(C)(C)C)C(C)(C)C)Cc1c(O4)c(cc(c1)C(C)(C)C)C(C)(C)C)Cc1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C
• Title of publication: Uranium complexes supported by an aryloxide functionalised triazacyclononane macrocycle: synthesis and characterisation of a six-coordinate U(III) species and insights into its reactivity
• Authors of publication: Castro-Rodriguez, Ingrid; Olsen, Kristian; Gantzel, Peter; Meyer, Karsten
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2002
• Journal issue: 23
• Pages of publication: 2764 - 2765
• a: 35.737 ± 0.003 Å
• b: 15.0416 ± 0.0012 Å
• c: 26.266 ± 0.002 Å
• α: 90°
• β: 90.188 ± 0.002°
• γ: 90°
• Cell volume: 14119 ± 2 ų
• Cell temperature: 228 ± 2 K
• Ambient diffraction temperature: 228 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No