Information card for entry 4087818

Structure parameters

• Formula: C40 H60 Lu2 S
• Calculated formula: C40 H60 Lu2 S
• SMILES: [Lu]12345678(S[Lu]9%10%11%12%13%14%15%16([c]%17([c]9([c]%10([c]%11([c]%12%17C)C)C)C)C)[c]9([c]%13([c]%14([c]%15([c]%169C)C)C)C)C)([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
• 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: 10.5471 ± 0.0005 Å
• b: 11.3849 ± 0.0006 Å
• c: 16.6188 ± 0.0009 Å
• α: 77.2811 ± 0.0007°
• β: 76.8625 ± 0.0007°
• γ: 85.1302 ± 0.0007°
• Cell volume: 1894.36 ± 0.17 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 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: 0.034
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No