Information card for entry 4318582

Structure parameters

• Formula: C40 H41 Li N4 O3 S2
• Calculated formula: C40 H41 Li N4 O3 S2
• SMILES: S=C([S-])C1n2[n]([Li]([OH2])([n]3n1c(cc3c1ccccc1)c1ccccc1)[O]1CCCC1)c(cc2c1ccccc1)c1ccccc1.O1CCCC1
• Title of publication: Preparation of New Monoanionic "Scorpionate" Ligands: Synthesis and Structural Characterization of Titanium(IV) Complexes Bearing This Class of Ligand
• Authors of publication: A. Otero; J. Fernández-Baeza; A. Antiñolo; F. Carrillo-Hermosilla; J. Tejeda; A. Lara-Sánchez; L. Sánchez-Barba; M. Fernández-López; A. M. Rodríguez; I. López-Solera
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 5193 - 5202
• a: 11.048 ± 0.003 Å
• b: 23.701 ± 0.009 Å
• c: 14.659 ± 0.004 Å
• α: 90°
• β: 104.47 ± 0.03°
• γ: 90°
• Cell volume: 3717 ± 2 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 6
• 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: 0.244
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No