Information card for entry 4080392

Structure parameters

• Formula: C14 H23 Cl2 O2 S Ta
• Calculated formula: C14 H23 Cl2 O2 S Ta
• SMILES: C1C[S]2CCO[Ta]34562([c]2([c]6([c]5([c]4([c]32C)C)C)C)C)(Cl)(Cl)O1
• Title of publication: Insertion Reactions in Ta‒H and Ta‒Me Bonds in Complexes Containing Tridentate κ3O,S,O-Type Ligands
• Authors of publication: Fernández-Gallardo, Jacob; Bajo, Ángel; Fandos, Rosa; Otero, Antonio; Rodr\?íguez, Ana; Ruiz, María José
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 6
• Pages of publication: 1752
• a: 29.021 ± 0.002 Å
• b: 8.5304 ± 0.0007 Å
• c: 13.8195 ± 0.0011 Å
• α: 90°
• β: 102.291 ± 0.001°
• γ: 90°
• Cell volume: 3342.7 ± 0.4 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• 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: 0.0454
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No