Information card for entry 4314789

Structure parameters

• Formula: C44 H75 Li N4 O Si3 U
• Calculated formula: C44 H75 Li N4 O Si3 U
• SMILES: [U]12345(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]1#[C](c2ccccc2)[Li]251([O]1CCCC1)[C]4#[C]2c1ccccc1
• 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: 14.6808 ± 0.0003 Å
• b: 18.0721 ± 0.0004 Å
• c: 18.8132 ± 0.0003 Å
• α: 90°
• β: 96.354 ± 0.001°
• γ: 90°
• Cell volume: 4960.72 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No