Information card for entry 4087816

Structure parameters

• Formula: C40 H60 S Y2
• Calculated formula: C40 H60 S Y2
• SMILES: [c]12([c]3([c]4([c]5([c]1([Y]16782345([c]2([c]8([c]7([c]6([c]12C)C)C)C)C)S[Y]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C)C)C)C)C)C
• Title of publication: Dinitrogen Reduction, Sulfur Reduction, and Isoprene Polymerization via Photochemical Activation of Trivalent Bis(cyclopentadienyl) Rare-Earth-Metal Allyl Complexes
• Authors of publication: Fieser, Megan E.; Johnson, Casey W.; Bates, Jefferson E.; Ziller, Joseph W.; Furche, Filipp; Evans, William J.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 17
• Pages of publication: 4387
• a: 14.7891 ± 0.0007 Å
• b: 14.7891 ± 0.0007 Å
• c: 18.9371 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4141.9 ± 0.3 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No