Information card for entry 4111721

Structure parameters

• Formula: C36 H54 Cl2 N2 Zr2
• Calculated formula: C36 H54 Cl2 N2 Zr2
• SMILES: [Zr]12345678(Cl)(NN[Zr]9%10%11%12%13%14%15%16(Cl)([c]%17([cH]9[c]%10([c]%11([c]%12%17C)C)C)C)[c]9([c]%16([c]%15([c]%14([cH]%139)C)C)C)C)([c]9([cH]1[c]2([c]3([c]49C)C)C)C)[c]1([c]8([c]7([c]6([cH]51)C)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: 22.7229 ± 0.0013 Å
• b: 9.4395 ± 0.0005 Å
• c: 17.1227 ± 0.001 Å
• α: 90°
• β: 107.766 ± 0.003°
• γ: 90°
• Cell volume: 3497.5 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No