Information card for entry 4066602

Structure parameters

• Formula: C49 H69 F3 N O6 S2 Ta
• Calculated formula: C49 H69 F3 N O6 S2 Ta
• SMILES: [Ta]123456([S](c7c(O1)ccc(c7)C(C)(C)CC(C)(C)C)c1c(O2)ccc(c1)C(C)(C)CC(C)(C)C)(O)(=C(Nc1c(cccc1C)C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.S(=O)(=O)(C(F)(F)F)[O-]
• 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: 18.8758 ± 0.0018 Å
• b: 12.6619 ± 0.0012 Å
• c: 21.644 ± 0.002 Å
• α: 90°
• β: 108.001 ± 0.002°
• γ: 90°
• Cell volume: 4919.8 ± 0.8 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• 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: 0.0672
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No