Information card for entry 4111719

Structure parameters

• Formula: C48 H72 N2 Zr2
• Calculated formula: C48 H72 N2 Zr2
• SMILES: [Zr]123456789([NH]%10[Zr]%11%12%13%14%15%16%17%18([NH]1%10)([c]1([cH]%13[c]%12([c]%11([c]%141C)C)C)C)([c]1([cH]%16[c]%15([c]%17([c]%181C)C)C)C)C#CC(C)(C)C)([c]1([c]2([cH]3[c]4([c]15C)C)C)C)([c]1([c]9([c]6([cH]7[c]81C)C)C)C)C#CC(C)(C)C
• Title of publication: Dinitrogen Functionalization with Terminal Alkynes, Amines, and Hydrazines Promoted by [(η5-C5Me4H)2Zr]2(μ2,η2,η2-N2): Observation of Side-On and End-On Diazenido Complexes in the Reduction of N2 to Hydrazine
• Authors of publication: Wesley H. Bernskoetter; Jaime A. Pool; Emil Lobkovsky; Paul J. Chirik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 7901 - 7911
• a: 12.0572 ± 0.0014 Å
• b: 18.3235 ± 0.0017 Å
• c: 20.0695 ± 0.0018 Å
• α: 90°
• β: 101.077 ± 0.005°
• γ: 90°
• Cell volume: 4351.4 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0571
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No