Information card for entry 1548091

Structure parameters

• Formula: C61 H115 Cs N5 O10 Si3 U
• Calculated formula: C61 H115 Cs N5 O10 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.[Cs]12345678([O]9CC[O]1CC[O]2CC[O]3CC[O]4c1ccccc19)[O]1CC[O]5CC[O]6CC[O]7CC[O]8c2ccccc12
• 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: 16.09798 ± 0.00019 Å
• b: 18.4937 ± 0.0002 Å
• c: 24.5732 ± 0.0003 Å
• α: 90°
• β: 103.225 ± 0.0012°
• γ: 90°
• Cell volume: 7121.71 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No