Information card for entry 4120010

Structure parameters

• Common name: cmpd2
• Chemical name: Ta-complex
• Formula: C21 H40 N5 Ta
• Calculated formula: C21 H40 N5 Ta
• SMILES: [Ta]12345(=NN(C)C)([N](=C(N1C(C)C)N(C)C)C(C)C)[c]1([c]3([c]4([c]5([c]21C)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: 8.5408 ± 0.0006 Å
• b: 32.248 ± 0.002 Å
• c: 9.6684 ± 0.0007 Å
• α: 90°
• β: 114.138 ± 0.001°
• γ: 90°
• Cell volume: 2430.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0348
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0686
• 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