Information card for entry 4314790

Structure parameters

• Formula: C32 H62 N4 Si3 U
• Calculated formula: C32 H62 N4 Si3 U
• SMILES: [U]123(N([Si](C)(C)C(C)(C)C)CC[N]3(CCN1[Si](C)(C)C(C)(C)C)CCN2[Si](C)(C)C(C)(C)C)C#Cc1ccccc1
• Title of publication: Experimental Evidence for Magnetic Exchange in Di- and Trinuclear Uranium(IV) Ethynylbenzene Complexes
• Authors of publication: Brian S. Newell; Anthony K. Rappé; Matthew P. Shores
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 1595 - 1606
• a: 12.4841 ± 0.0006 Å
• b: 17.7695 ± 0.0008 Å
• c: 18.0989 ± 0.0009 Å
• α: 89.375 ± 0.003°
• β: 89.013 ± 0.003°
• γ: 77.136 ± 0.002°
• Cell volume: 3913.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No