Information card for entry 4122213

Structure parameters

• Formula: C70 H108 B3 Li N8 O7 U2
• Calculated formula: C70 H108 B3 Li N8 O7 U2
• SMILES: c12ccc3C=[N]4c5cc(c(cc5[N]5=Cc6ccc7C(C)(C)c8ccc9C=[N]%10c%11cc(c(cc%11[N]%11=Cc%12ccc(C1(C)C)n%12[U]%10%11%12%13([H][BH2][H]%12)([H][B]%12([H]%13)[H][U]45%10([H]%12)([H][BH2][H]%10)(n23)n67)n89)C)C)C)C.C1CCCO1.C1CCCO1.C1CCCO1.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• 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: 14.2234 ± 0.0001 Å
• b: 17.8038 ± 0.0002 Å
• c: 14.2288 ± 0.0001 Å
• α: 90°
• β: 90.588 ± 0.001°
• γ: 90°
• Cell volume: 3602.98 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No