Information card for entry 4078620

Structure parameters

• Formula: C52 H70 Cl2 Li N4 O4 Sc
• Calculated formula: C52 H70 Cl2 Li N4 O4 Sc
• SMILES: c12ccccc1C=[N]1[C@@H]3CCCC[C@H]3[N]3=Cc4ccccc4N(c4c(cccc4C)C)[Sc]13([Cl][Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)(Cl)N2c1c(cccc1C)C.C1CCCO1
• Title of publication: Rare-Earth-Metal Complexes Supported by New Chiral Tetra-Azane Chelating Ligands: Synthesis, Characterization, and Catalytic Properties for Intramolecular Asymmetric Hydroamination
• Authors of publication: Zhang, Yanyu; Yao, Wei; Li, He; Mu, Ying
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 13
• Pages of publication: 4670
• a: 12.6508 ± 0.0009 Å
• b: 17.935 ± 0.0012 Å
• c: 22.2951 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5058.6 ± 0.6 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No