Information card for entry 4076396

Structure parameters

• Formula: C72.5 H85 Lu N6
• Calculated formula: C55 H65 Lu N6
• SMILES: [Lu]123456([n]7n(c(cc7C)C)C(n7[n]1c(cc7C)C)[C@@H](C(C)(C)C)[c]12[cH]3[cH]4[cH]5[cH]61)(N1CC(C[C@H]1C)(c1ccccc1)c1ccccc1)N1CC(C[C@H]1C)(c1ccccc1)c1ccccc1.[Lu]123456([n]7n(c(cc7C)C)C(n7[n]1c(cc7C)C)[C@H](C(C)(C)C)[c]12[cH]3[cH]4[cH]5[cH]61)(N1CC(C[C@@H]1C)(c1ccccc1)c1ccccc1)N1CC(C[C@@H]1C)(c1ccccc1)c1ccccc1
• Title of publication: New Highly Active Heteroscorpionate-Containing Lutetium Catalysts for the Hydroamination of Aminoalkenes: Isolation and Structural Characterization of a Dipyrrolidinide‒Lutetium Complex
• Authors of publication: Otero, Antonio; Lara-Sánchez, Agustín; Nájera, Carmen; Fernández-Baeza, Juan; Márquez-Segovia, Isabel; Castro-Osma, José Antonio; Martínez, Javier; Sánchez-Barba, Luis F.; Rodríguez, Ana M.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 6
• Pages of publication: 2244
• a: 15.199 ± 0.002 Å
• b: 25.257 ± 0.003 Å
• c: 15.9042 ± 0.0019 Å
• α: 90°
• β: 94.575 ± 0.007°
• γ: 90°
• Cell volume: 6085.9 ± 1.3 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 4
• 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: 0.117
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No