Information card for entry 7024324

Structure parameters

• Formula: C16 H25 N5 S
• Calculated formula: C16 H25 N5 S
• SMILES: S=C(C(n1c(cc(C)n1)C)n1c(cc(C)n1)C)NC(C)(C)C
• Title of publication: New achiral and chiral NNE heteroscorpionate ligands. Synthesis of homoleptic lithium complexes as well as halide and alkyl scandium and yttrium complexes.
• Authors of publication: Otero, Antonio; Lara-Sánchez, Agustín; Fernández-Baeza, Juan; Martínez-Caballero, Emilia; Márquez-Segovia, Isabel; Alonso-Moreno, Carlos; Sánchez-Barba, Luis F; Rodríguez, Ana M; López-Solera, Isabel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 3
• Pages of publication: 930 - 940
• a: 8.6457 ± 0.0013 Å
• b: 9.4203 ± 0.0014 Å
• c: 11.1657 ± 0.0017 Å
• α: 89.887 ± 0.003°
• β: 83.512 ± 0.003°
• γ: 75.696 ± 0.002°
• Cell volume: 875.2 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No