Information card for entry 1548095

Structure parameters

• Formula: C53 H99 K N5 O6 Si3 U
• Calculated formula: C53 H99 K N5 O6 Si3 U
• SMILES: [U]123(N([Si](C(C)C)(C(C)C)C(C)C)CC[N]3(CCN1[Si](C(C)C)(C(C)C)C(C)C)CCN2[Si](C(C)C)(C(C)C)C(C)C)=N[K]12345[O]6CC[O]1CC[O]2c1ccccc1[O]3CC[O]4CC[O]5c1ccccc61
• Title of publication: Molecular and electronic structure of terminal and alkali metal-capped uranium(V) nitride complexes
• Authors of publication: David M. King; Peter A. Cleaves; Ashley J. Wooles; Benedict M. Gardner; Nicholas F. Chilton; Floriana Tuna; William Lewis; Eric J. L. McInnes; Stephen T. Liddle
• Journal of publication: Nature Communications
• Year of publication: 2016
• Journal volume: 7
• Pages of publication: 13773
• a: 11.83314 ± 0.0001 Å
• b: 22.09845 ± 0.00018 Å
• c: 22.8903 ± 0.00019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5985.68 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.016
• Residual factor for significantly intense reflections: 0.0158
• Weighted residual factors for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections included in the refinement: 0.0374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No