Information card for entry 4120009

Structure parameters

• Common name: cmpd1
• Chemical name: cmpd1
• Formula: C21 H41 Cl N5 Ta
• Calculated formula: C21 H41 Cl N5 Ta
• SMILES: [Ta]12345(Cl)(=NN(C)C)([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: 8.4097 ± 0.0012 Å
• b: 9.3623 ± 0.0014 Å
• c: 16.113 ± 0.002 Å
• α: 82.118 ± 0.002°
• β: 79.502 ± 0.002°
• γ: 84.438 ± 0.002°
• Cell volume: 1232.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0155
• Residual factor for significantly intense reflections: 0.0148
• Weighted residual factors for significantly intense reflections: 0.0337
• Weighted residual factors for all reflections included in the refinement: 0.0339
• 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