Information card for entry 4323912

Structure parameters

• Formula: C54 H62 Li2 O4 S2
• Calculated formula: C54 H62 Li2 O4 S2
• SMILES: [S]1([Li]([O]2CCCC2)([O]2CCCC2)[S]([Li]1([O]1CCCC1)[O]1CCCC1)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and Structural Characterization of Lithium Thiolates: Dependence of Association and Aggregation on Donor Hapticity and Ligand Size and Synthesis of the First Trimeric Lithium Thiolate [Li(THF)SR]3 and the Solvent-Separated Ion Pair [Li(12-crown-4)2][SR] (R = 2,4,6-tBu3C6H2)1
• Authors of publication: Karin Ruhlandt-Senge; Ulrich Englich; Mathias O. Senge; Scott Chadwick
• Journal of publication: Inorganic Chemistry
• Year of publication: 1996
• Journal volume: 35
• Pages of publication: 5820 - 5827
• a: 13.141 ± 0.003 Å
• b: 12.381 ± 0.002 Å
• c: 14.664 ± 0.003 Å
• α: 90°
• β: 94.84 ± 0.03°
• γ: 90°
• Cell volume: 2377.3 ± 0.8 ų
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1176
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections: 0.1405
• Weighted residual factors for significantly intense reflections: 0.1145
• Goodness-of-fit parameter for all reflections: 1.006
• Goodness-of-fit parameter for significantly intense reflections: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No