Information card for entry 4066603

Structure parameters

• Formula: C40 H41 Cl4 F3 N O6 S2 Ta
• Calculated formula: C40 H41 Cl4 F3 N O6 S2 Ta
• SMILES: [Ta]123456([S](c7c(O1)c(Cl)cc(Cl)c7)c1c(O2)c(Cl)cc(Cl)c1)(O)(=C(Nc1c(cccc1C)C)C)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C.S(=O)(=O)(C(F)(F)F)[O-].c1(ccccc1)C
• Title of publication: Influence of Hydrogen Bonds on the Stability of Some Cationic Monoaminocarbene Tantalum Complexes Containing Tridentate Bis(phenolato) [OSO]-Type Ligands
• Authors of publication: Fandos, Rosa; Fernández-Gallardo, Jacob; Otero, Antonio; Rodríguez, Ana; Ruiz, María José
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 22
• Pages of publication: 5834
• a: 27.569 ± 0.003 Å
• b: 18.834 ± 0.002 Å
• c: 17.903 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9295.9 ± 1.8 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1629
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1831
• Weighted residual factors for all reflections included in the refinement: 0.2261
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No