Information card for entry 4064021

Structure parameters

• Formula: C22 H25 Cl2 N2 S Ta
• Calculated formula: C22 H25 Cl2 N2 S Ta
• SMILES: c12c(cccc1)[S]1c3ccccc3N[Ta]34561([c]1([c]6(C)[c]3([c]4([c]51C)C)C)C)(Cl)(Cl)N2
• 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: 14.218 ± 0.007 Å
• b: 15.612 ± 0.008 Å
• c: 19.372 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4300 ± 4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• 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: 0.126
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1611
• 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: No
• Has Fobs: No