Information card for entry 4070808

Structure parameters

• Formula: C21 H30 N4
• Calculated formula: C21 H30 N4
• SMILES: C(C)(C)(C)C(C(n1c(cc(C)n1)C)n1c(C)cc(C)n1)C1=CCC=C1
• Title of publication: Scandium and Yttrium Complexes Supported by NNCp Heteroscorpionate Ligands: Synthesis, Structure, and Polymerization of ϵ-Caprolactone
• Authors of publication: Otero, Antonio; Fernández-Baeza, Juan; Antiñolo, Antonio; Lara-Sánchez, Agustín; Martínez-Caballero, Emilia; Tejeda, Juan; Sánchez-Barba, Luis F.; Alonso-Moreno, Carlos; López-Solera, Isabel
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 5
• Pages of publication: 976
• a: 8.817 ± 0.005 Å
• b: 10.72 ± 0.005 Å
• c: 10.796 ± 0.005 Å
• α: 90.095 ± 0.009°
• β: 103.026 ± 0.009°
• γ: 99.885 ± 0.008°
• Cell volume: 978.5 ± 0.9 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.1802
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No