Information card for entry 1548026

Structure parameters

• Formula: C67 H111 B N4 O2 Si3 Th
• Calculated formula: C67 H111 B N4 O2 Si3 Th
• SMILES: [Th]1234([O](CC[O]1C)C)N([Si](C(C)C)(C(C)C)C(C)C)CC[N]4(CCN2[Si](C(C)C)(C(C)C)C(C)C)CCN3[Si](C(C)C)(C(C)C)C(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1
• 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: 14.3496 ± 0.0006 Å
• b: 17.9265 ± 0.0008 Å
• c: 26.5741 ± 0.0012 Å
• α: 89.696 ± 0.004°
• β: 88.052 ± 0.004°
• γ: 86.937 ± 0.004°
• Cell volume: 6822.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2352
• Residual factor for significantly intense reflections: 0.2147
• Weighted residual factors for significantly intense reflections: 0.488
• Weighted residual factors for all reflections included in the refinement: 0.498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.248
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No