Information card for entry 4063972

Structure parameters

• Formula: C20 H26 Al N5 S
• Calculated formula: C20 H26 Al N5 S
• SMILES: [Al]1([n]2n(c(cc2C)C)C(n2nc(cc2C)C)C(=S)N1c1ccccc1)(C)C
• Title of publication: Neutral and Cationic Aluminum Complexes Supported by Acetamidate and Thioacetamidate Heteroscorpionate Ligands as Initiators for Ring-Opening Polymerization of Cyclic Esters
• Authors of publication: Otero, Antonio; Lara-Sánchez, Agustín; Fernández-Baeza, Juan; Alonso-Moreno, Carlos; Castro-Osma, Jose A.; Márquez-Segovia, I.; Sánchez-Barba, Luis F.; Rodríguez, Ana M.; Garcia-Martinez, Joaquin C.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 6
• Pages of publication: 1507
• a: 13.197 ± 0.003 Å
• b: 16.868 ± 0.004 Å
• c: 19.52 ± 0.005 Å
• α: 90°
• β: 90.59 ± 0.013°
• γ: 90°
• Cell volume: 4345.1 ± 1.8 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1669
• Residual factor for significantly intense reflections: 0.0859
• Weighted residual factors for significantly intense reflections: 0.1853
• Weighted residual factors for all reflections included in the refinement: 0.2105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No