Information card for entry 4088205

Structure parameters

• Chemical name: U(IV) trans benzyne
• Formula: C36 H46 Li2 N4 U
• Calculated formula: C36 H46 Li2 N4 U
• SMILES: [U]123456[N](C)(Cc7cccc[c]67[Li]67[N](Cc8[c]96[c]1(ccc8)[Li]19([N](Cc6ccc[c]57[c]216)(C)C)[c]13c(cccc1)C[N]4(C)C)(C)C)C
• Title of publication: Synthesis and Reactivity of a U(IV) Dibenzyne Complex
• Authors of publication: Pedrick, Elizabeth A.; Seaman, Lani A.; Scott, Joshua C.; Griego, Leonel; Wu, Guang; Hayton, Trevor W.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 4
• Pages of publication: 494
• a: 25.7342 ± 0.0008 Å
• b: 9.9023 ± 0.0004 Å
• c: 18.1648 ± 0.0009 Å
• α: 90°
• β: 132.487 ± 0.002°
• γ: 90°
• Cell volume: 3413.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0369
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0525
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No