Information card for entry 4346457

Structure parameters

• Formula: C54 H80 N6 O2 U
• Calculated formula: C54 H80 N6 O2 U
• SMILES: [U]123(Oc4c(C[N]52CCN(CCC[N]3(CCN(CCC5)C)Cc2cc(cc(c2O1)C(C)(C)C)C(C)(C)C)C)cc(cc4C(C)(C)C)C(C)(C)C)(=Nc1ccccc1)=Nc1ccccc1
• 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: 13.3031 ± 0.0002 Å
• b: 13.9263 ± 0.0002 Å
• c: 16.7844 ± 0.0003 Å
• α: 103.152 ± 0.001°
• β: 109.531 ± 0.001°
• γ: 106.629 ± 0.001°
• Cell volume: 2622.03 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0225
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections included in the refinement: 0.0493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No