Information card for entry 1548031

Structure parameters

• Formula: C75 H134 B N5 O3 Si3 Th
• Calculated formula: C75 H134 B N5 O3 Si3 Th
• SMILES: [Th]123(OCCCC[N+](CC)(CC)CC)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.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1.O1CCCC1
• Title of publication: Thorium-phosphorus triamidoamine complexes containing Th-P single- and multiple-bond interactions
• Authors of publication: Elizabeth P. Wildman; Gabor Balazs; Ashley J. Wooles; Manfred Scheer; Stephen T. Liddle
• Journal of publication: Nature Communications
• Year of publication: 2016
• Journal volume: 7
• Pages of publication: 12884
• a: 18.4228 ± 0.0013 Å
• b: 21.7375 ± 0.0013 Å
• c: 20.5577 ± 0.0013 Å
• α: 90°
• β: 108.19 ± 0.007°
• γ: 90°
• Cell volume: 7821.2 ± 0.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.146
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.1983
• Weighted residual factors for all reflections included in the refinement: 0.2472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No