Information card for entry 4111720

Structure parameters

• Formula: C36 H54 I2 N2 Zr2
• Calculated formula: C36 H54 I2 N2 Zr2
• SMILES: I[Zr]12345678(NN[Zr]9%10%11%12%13%14%15%16(I)([c]%17([c]%12([c]%11([c]%10([cH]9%17)C)C)C)C)[c]9([cH]%13[c]%14([c]%15([c]%169C)C)C)C)([c]9([c]4([c]3([c]2([cH]19)C)C)C)C)[c]1([cH]5[c]6([c]7([c]81C)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: 9.638 ± 0.002 Å
• b: 21.033 ± 0.005 Å
• c: 18.755 ± 0.004 Å
• α: 90°
• β: 103.166 ± 0.004°
• γ: 90°
• Cell volume: 3702 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0567
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No