Information card for entry 1543283

Structure parameters

• Formula: C78 H114 K N5 O9 S U
• Calculated formula: C78 H114 K N5 O9 S U
• SMILES: [U]1234(=S)Oc5c(C[N]63CC[N]4(CCN(CC6)Cc3c(O2)c(cc(c3)C)C23CC4CC(CC(C2)C4)C3)Cc2c(O1)c(cc(c2)C)C12CC3CC(CC(C1)C3)C2)cc(cc5C12CC3CC(CC(C1)C3)C2)C.[K]1234567[O]8CC[N]19CC[O]2CC[O]3CC[N]4(CC[O]5CC8)CC[O]6CC[O]7CC9
• 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: 14.9009 ± 0.0019 Å
• b: 14.9009 ± 0.0019 Å
• c: 19.249 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3701.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 7
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No