Information card for entry 4085357

Structure parameters

• Formula: C46 H57 N2 O U
• Calculated formula: C46 H57 N2 O U
• SMILES: c12ccc3C(C)(C)[c]45cccc6[c]4[U]45([c]5(C(c7ccc(C6(C)C)n47)(C)C)cccc(c5)C1(C)C)(n23)Oc1c(cccc1C(C)(C)C)C(C)(C)C
• Title of publication: Uranium(III) Coordination Chemistry and Oxidation in a Flexible Small-Cavity Macrocycle
• Authors of publication: Arnold, Polly L.; Farnaby, Joy H.; Gardiner, Michael G.; Love, Jason B.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2114
• a: 17.472 ± 0.005 Å
• b: 10.794 ± 0.005 Å
• c: 20.589 ± 0.005 Å
• α: 90 ± 0.005°
• β: 98.904 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3836 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No