Information card for entry 4107955

Structure parameters

• Formula: C66 H86 S2 Y2
• Calculated formula: C66 H86 S2 Y2
• SMILES: [c]12([c]3([c]4([c]5([c]1([Y]167892345([c]2([c]1([c]9([c]7([c]82C)C)C)C)C)[S]([Y]12345789([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)C)([S]6c1ccccc1)[c]1([c]5([c]7([c]8([c]91C)C)C)C)C)c1ccccc1)C)C)C)C)C.c1(C)ccccc1.c1(ccccc1)C
• Title of publication: Reductive Reactivity of the Organolanthanide Hydrides, [(C5Me5)2LnH]x, Leads to an sa-Allyl Cyclopentadienyl (η5-C5Me4CH2-C5Me4CH2-η3)2- and Trianionic Cyclooctatetraenyl (C8H7)3- Ligands
• Authors of publication: William J. Evans; Benjamin M. Schmiege; Sara E. Lorenz; Kevin A. Miller; Timothy M. Champagne; Joseph W. Ziller; Antonio G. DiPasquale; Arnold L. Rheingold
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 8555 - 8563
• a: 10.3399 ± 0.0011 Å
• b: 10.4821 ± 0.0011 Å
• c: 14.6925 ± 0.0016 Å
• α: 69.574 ± 0.002°
• β: 76.507 ± 0.002°
• γ: 83.37 ± 0.002°
• Cell volume: 1450.1 ± 0.3 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No