Information card for entry 4345184

Structure parameters

• Formula: C55 H65 B2 N14 Se U
• Calculated formula: C55 H65 B2 N14 Se U
• SMILES: [U]12345([n]6n(c(C)cc6C)[BH](n6[n]1c(cc6C)C)n1[n]2c(cc1C)C)([n]1n(c(C)cc1C)[BH](n1[n]3c(cc1C)C)n1[n]4c(cc1C)C)N(C(=[Se])N5c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: [2π+2π] Cycloaddition of Isocyanates to Uranium(IV) Imido Complexes for the Synthesis of U(IV) κ(2)-Ureato Compounds.
• Authors of publication: Tatebe, Caleb J.; Zeller, Matthias; Bart, Suzanne C.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 4
• Pages of publication: 1956 - 1965
• a: 12.8344 ± 0.0002 Å
• b: 19.4119 ± 0.0003 Å
• c: 21.6097 ± 0.0003 Å
• α: 90°
• β: 95.856 ± 0.0012°
• γ: 90°
• Cell volume: 5355.75 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No