Information card for entry 4120017

Structure parameters

• Common name: Ta-complex
• Chemical name: Ta-complex, AK-747
• Formula: C20 H36 F3 N4 O3 S Ta
• Calculated formula: C20 H36 F3 N4 O3 S Ta
• SMILES: [Ta]12345(=N)(OS(=O)(=O)C(F)(F)F)([N](=C(N1C(C)C)N(C)C)C(C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: N-N Bond Cleavage of Mid-Valent Ta(IV) Hydrazido and Hydrazidium Complexes Relevant to the Schrock Cycle for Dinitrogen Fixation
• Authors of publication: Andrew J. Keane; Peter Y. Zavalij; Lawrence R. Sita
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 9580 - 9583
• a: 9.9723 ± 0.0018 Å
• b: 22.562 ± 0.004 Å
• c: 11.833 ± 0.002 Å
• α: 90°
• β: 104.635 ± 0.003°
• γ: 90°
• Cell volume: 2576 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0399
• Weighted residual factors for all reflections included in the refinement: 0.0421
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No