Information card for entry 4070189

Structure parameters

• Formula: C19 H21 F3 N O8 S Ta
• Calculated formula: C19 H21 F3 N O8 S Ta
• SMILES: C1(=O)c2cccc3C(=O)O[Ta]4567([c]8([c]7([c]6([c]5([c]48C)C)C)C)C)([n]23)(O1)(OC)OS(=O)(=O)C(F)(F)F
• Title of publication: Synthesis and Reactivity of Tantalum Complexes Supported by the Pincer Ligand 2,6-Pyridinedicarboxylate. Preparation of an Unprecedented Water-Soluble Iminoacyl Complex
• Authors of publication: Conde, Ana; Fandos, Rosa; Otero, Antonio; Rodríguez, Ana
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 18
• Pages of publication: 5505
• a: 9.848 ± 0.0009 Å
• b: 9.902 ± 0.0009 Å
• c: 11.613 ± 0.0011 Å
• α: 75.091 ± 0.0015°
• β: 82.861 ± 0.0013°
• γ: 86.608 ± 0.0014°
• Cell volume: 1085.4 ± 0.17 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No