Information card for entry 4345596

Structure parameters

• Formula: C68 H104 N4 O4 U
• Calculated formula: C68 H104 N4 O4 U
• SMILES: c12c(c(cc(c1)C(C)(C)C)C(C)(C)C)O[U]134567Oc8c(cc(cc8C(C)(C)C)C(C)(C)C)C[N]81CC[N]6(CC[N]3(CC[N]7(CC8)Cc1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O4)Cc1c(O5)c(cc(c1)C(C)(C)C)C(C)(C)C)C2
• Title of publication: Uranium Tetrakis-Aryloxide Derivatives Supported by Tetraazacyclododecane: Synthesis of Air-Stable, Coordinatively-Unsaturated U(IV) and U(V) Complexes.
• Authors of publication: Hümmer, Julian; Heinemann, Frank W.; Meyer, Karsten
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 3201 - 3206
• a: 23.101 ± 0.005 Å
• b: 10.478 ± 0.002 Å
• c: 28.008 ± 0.005 Å
• α: 90°
• β: 103.2 ± 0.003°
• γ: 90°
• Cell volume: 6600 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0332
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No