Information card for entry 4129530

Structure parameters

• Formula: C30 H78 K N3 O6 Se Si6 Th
• Calculated formula: C30 H78 K N3 O6 Se Si6 Th
• SMILES: [Th](=[Se])(N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C.[K]12345[O]6CC[O]4CC[O]1CC[O]2CC[O]3CC[O]5CC6
• Title of publication: Use of (77)Se and (125)Te NMR Spectroscopy to Probe Covalency of the Actinide-Chalcogen Bonding in [Th(En){N(SiMe3)2}3](-) (E = Se, Te; n = 1, 2) and Their Oxo-Uranium(VI) Congeners.
• Authors of publication: Smiles, Danil E.; Wu, Guang; Hrobárik, Peter; Hayton, Trevor W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 3
• Pages of publication: 814 - 825
• a: 12.8643 ± 0.0013 Å
• b: 18.9142 ± 0.0019 Å
• c: 21.813 ± 0.002 Å
• α: 91.704 ± 0.003°
• β: 106.371 ± 0.003°
• γ: 92.124 ± 0.003°
• Cell volume: 5084.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No