Information card for entry 4080373

Structure parameters

• Formula: C53 H61 B N6 O2 U
• Calculated formula: C53 H61 B N6 O2 U
• SMILES: [U]12(OC(Cc3ccccc3)(c3ccccc3)c3ccccc3)([n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(=Cc1ccccc1)=Cc1ccccc1.O(CC)CC
• Title of publication: Synthesis and Reactivity of Trivalent Tp*U(CH2Ph)2(THF): Insertion vs Oxidation at Low-Valent Uranium–Carbon Bonds
• Authors of publication: Matson, Ellen M.; Forrest, William P.; Fanwick, Phillip E.; Bart, Suzanne C.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 5
• Pages of publication: 1484
• a: 11.4951 ± 0.0003 Å
• b: 14.206 ± 0.0004 Å
• c: 16.4196 ± 0.0007 Å
• α: 81.376 ± 0.003°
• β: 73.371 ± 0.003°
• γ: 69.5017 ± 0.0019°
• Cell volume: 2402.8 ± 0.15 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CU-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No