Information card for entry 4109871

Structure parameters

• Common name: {[NPN]*Zr(Py)}2(N2)
• Formula: C86 H88 N8 P2 Zr2
• Calculated formula: C86 H88 N8 P2 Zr2
• SMILES: c1(c(cc(cc1C)C)C)N1c2ccc(cc2[P]2(c3ccccc3)c3cc(ccc3N(c3c(cc(cc3C)C)C)[Zr]312([N]1=[N]3[Zr]231(N(c1c(cc(cc1C)C)C)c1c(cc(cc1)C)[P]3(c1ccccc1)c1cc(ccc1N2c1c(cc(cc1C)C)C)C)[n]1ccccc1)[n]1ccccc1)C)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: 19.6395 ± 0.0007 Å
• b: 19.7497 ± 0.0008 Å
• c: 27.0757 ± 0.0012 Å
• α: 90°
• β: 91.79 ± 0.001°
• γ: 90°
• Cell volume: 10496.8 ± 0.7 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: 0.0791
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.163
• 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