Information card for entry 4078619

Structure parameters

• Formula: C52 H70 Li2 N4 O4
• Calculated formula: C52 H70 Li2 N4 O4
• SMILES: c12ccccc1C=[N]([C@@H]1CCCC[C@H]1[N]1=Cc3ccccc3N(c3c(cccc3C)C)[Li]1([O]1CCCC1)[O]1CCCC1)[Li](N2c1c(cccc1C)C)([O]1CCCC1)[O]1CCCC1.c12ccccc1C=[N]([C@H]1CCCC[C@@H]1[N]1=Cc3ccccc3N(c3c(cccc3C)C)[Li]1([O]1CCCC1)[O]1CCCC1)[Li](N2c1c(cccc1C)C)([O]1CCCC1)[O]1CCCC1
• 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: 9.6598 ± 0.0014 Å
• b: 16.151 ± 0.003 Å
• c: 17.149 ± 0.003 Å
• α: 65.55 ± 0.002°
• β: 88.613 ± 0.003°
• γ: 78.037 ± 0.003°
• Cell volume: 2377 ± 0.7 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.163
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.2017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No