Information card for entry 4346458

Structure parameters

• Formula: C76 H100 B I N6 O2 U
• Calculated formula: C76 H100 B I N6 O2 U
• SMILES: [U]12345(I)Oc6c(C[N]72CC[N]3(CCC[N]4(CC[N]5(CCC7)C)Cc2cc(cc(c2O1)C(C)(C)C)C(C)(C)C)C)cc(cc6C(C)(C)C)C(C)(C)C.n1ccccc1.n1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Uranium(III) redox chemistry assisted by a hemilabile bis(phenolate) cyclam ligand: uranium-nitrogen multiple bond formation comprising a trans-{RN═U(VI)═NR}(2+) complex.
• Authors of publication: Maria, Leonor; Santos, Isabel C.; Sousa, Vânia R; Marçalo, Joaquim
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 18
• Pages of publication: 9115 - 9126
• a: 46.663 ± 0.009 Å
• b: 12.665 ± 0.004 Å
• c: 24.882 ± 0.006 Å
• α: 90°
• β: 102.604 ± 0.005°
• γ: 90°
• Cell volume: 14351 ± 6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.2014
• Residual factor for significantly intense reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.1888
• Weighted residual factors for all reflections included in the refinement: 0.2247
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No