Information card for entry 1548089

Structure parameters

• Formula: C53 H115 K N5 O10 Si3 U
• Calculated formula: C53 H115 K N5 O10 Si3 U
• SMILES: [U]123(N([Si](C(C)C)(C(C)C)C(C)C)CC[N]3(CCN2[Si](C(C)C)(C(C)C)C(C)C)CCN1[Si](C(C)C)(C(C)C)C(C)C)#N.[K]12345678([O]9CC[O]1CC[O]2CC[O]3CC[O]4CC9)[O]1CC[O]5CC[O]6CC[O]7CC[O]8CC1
• 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: 11.3428 ± 0.0003 Å
• b: 16.5053 ± 0.0005 Å
• c: 18.3155 ± 0.0005 Å
• α: 79.554 ± 0.003°
• β: 85.928 ± 0.002°
• γ: 81.641 ± 0.002°
• Cell volume: 3332.79 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No