Information card for entry 1543282

Structure parameters

• Formula: C85.23 H109.53 K N3 O9.38 S U
• Calculated formula: C85.234 H109.532 K N3 O9.383 S U
• SMILES: [U]12345(=S)Oc6c(C[N]73CC[N]4(CC[N]5(CC7)Cc3c(O2)c(cc(c3)C)C23CC4CC(CC(C2)C4)C3)Cc2c(O1)c(cc(c2)C)C12CC3CC(CC(C1)C3)C2)cc(cc6C12CC3CC(CC(C1)C3)C2)C.[K]12345[O]6CC[O]1CC[O]2c1ccccc1[O]3CC[O]4CC[O]5c1ccccc61.c1ccccc1
• Title of publication: Uranium(iv) terminal hydrosulfido and sulfido complexes: insights into the nature of the uranium‒sulfur bond
• Authors of publication: Rosenzweig, Michael W.; Scheurer, Andreas; Lamsfus, Carlos A.; Heinemann, Frank W.; Maron, Laurent; Andrez, Julie; Mazzanti, Marinella; Meyer, Karsten
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 5857
• a: 21.017 ± 0.002 Å
• b: 12.8557 ± 0.0012 Å
• c: 28.173 ± 0.003 Å
• α: 90°
• β: 101.271 ± 0.003°
• γ: 90°
• Cell volume: 7465.2 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0561
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.286
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No