Information card for entry 4122214

Structure parameters

• Formula: C103 H105 B3 N17 Na U2
• Calculated formula: C103 H105 B3 N17 Na U2
• SMILES: [BH4-].[BH4-].C1=[N]2[U]34(n5c1ccc5C(CC)(c1n3c(cc1)C=[N]4c1cccc3c1cc1c(c3)cccc1[N]1=Cc3n4[U]51(n1c(C(c4cc3)(CC)CC)ccc1C=[N]5c1cccc3c1cc1c2cccc1c3)[n]1ccccc1)CC)[n]1ccccc1.c1ccccn1.c1ccccn1.c1cccc[n]1[Na]([n]1ccccc1)([n]1ccccc1)[n]1ccccc1.n1ccccc1.[BH4-]
• Title of publication: New Chemistry from an Old Reagent: Mono- and Dinuclear Macrocyclic Uranium(III) Complexes from [U(BH4)3(THF)2].
• Authors of publication: Arnold, Polly L.; Stevens, Charlotte J.; Farnaby, Joy H.; Gardiner, Michael G.; Nichol, Gary S.; Love, Jason B.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 29
• Pages of publication: 10218 - 10221
• a: 11.6073 ± 0.0002 Å
• b: 16.45 ± 0.0003 Å
• c: 26.2923 ± 0.0006 Å
• α: 103.397 ± 0.002°
• β: 101.111 ± 0.002°
• γ: 99.36 ± 0.002°
• Cell volume: 4677.75 ± 0.18 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.075
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No