Information card for entry 7024323

Structure parameters

• Formula: C18 H21 N5 S
• Calculated formula: C18 H21 N5 S
• SMILES: S=C(Nc1ccccc1)C(n1nc(cc1C)C)n1nc(cc1C)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: 12.048 ± 0.002 Å
• b: 11.477 ± 0.002 Å
• c: 13.263 ± 0.005 Å
• α: 90°
• β: 90.43 ± 0.03°
• γ: 90°
• Cell volume: 1833.9 ± 0.8 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1916
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 0.844
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No