Information card for entry 4064022

Structure parameters

• Formula: C22 H27 N2 S Ta
• Calculated formula: C22 H27 N2 S Ta
• SMILES: [TaH2]123456([S](c7c(N1)cccc7)c1ccccc1N2)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C
• Title of publication: Tantalum Complexes Containing a Tridentate [NSN]-Type Ligand: Unusual Reactivity of a Dihydride Complex with an Isocyanide to Give an Azatantallaziridine Moiety
• Authors of publication: Fandos, Rosa; Fernández-Gallardo, Jacob; Otero, Antonio; Rodríguez, Ana; Ruiz, María José
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 6
• Pages of publication: 1551
• a: 17.864 ± 0.002 Å
• b: 17.864 ± 0.002 Å
• c: 12.492 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3452.4 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No