Information card for entry 4109872

Structure parameters

• Common name: {[NPN]*Zr}(N2){[NPN]*Zr(PMe2Ph)}
• Formula: C84 H88 N6 P3 Zr2
• Calculated formula: C84 H88 N6 P3 Zr2
• SMILES: N1([Zr]23(N(c4c(C)cc(cc4C)C)c4c([P]2(c2c1ccc(c2)C)c1ccccc1)cc(C)cc4)[N]1[Zr]24([P](c5c(N4c4c(C)cc(cc4C)C)ccc(c5)C)(c4ccccc4)c4cc(ccc4N2c2c(C)cc(C)cc2C)C)([P](c2ccccc2)(C)C)[N]3=1)c1c(C)cc(cc1C)C
• Title of publication: New Side-On Bound Dinitrogen Complexes of Zirconium Supported by an Arene-Bridged Diamidophosphine Ligand and Their Reactivity with Dihydrogen
• Authors of publication: Erin A. MacLachlan; Fiona M. Hess; Brian O. Patrick; Michael D. Fryzuk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 10895 - 10905
• a: 23.7417 ± 0.0008 Å
• b: 15.2378 ± 0.0005 Å
• c: 23.7851 ± 0.0008 Å
• α: 90°
• β: 98.896 ± 0.002°
• γ: 90°
• Cell volume: 8501.3 ± 0.5 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: 0.0615
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No