Information card for entry 4324518

Structure parameters

• Formula: C33 H51 F N8 Zr
• Calculated formula: C33 H51 F N8 Zr
• SMILES: [Zr]12([n]3n(c(cc3C)C)C(n3[n]1c(cc3C)C)[C@H](N2c1ccc(F)cc1)C1=CC[C@H]2C[C@@H]1C2(C)C)(N(C)C)(N(C)C)N(C)C
• Title of publication: Direct Synthesis of NNN-Donor Enantiopure Scorpionate Ligands by an Efficient Diastereoselective Nucleophilic Addition to Imines
• Authors of publication: Antonio Otero; Juan Fernández-Baeza; Juan Tejeda; Agustín Lara-Sánchez; Sonia Franco; Jaime Martínez-Ferrer; María P. Carrión; I. López-Solera; Ana M. Rodríguez; Luis F. Sánchez-Barba
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 1826 - 1839
• a: 13.097 ± 0.008 Å
• b: 10.595 ± 0.006 Å
• c: 25.587 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3551 ± 3 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 5
• 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: 0.1263
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No