Information card for entry 4109870

Structure parameters

• Common name: [NPN]*ZrTMS
• Formula: C42 H49 N2 P Si Zr
• Calculated formula: C42 H49 N2 P Si Zr
• SMILES: C([Zr]123[P](c4c(N1c1c(cc(cc1C)C)C)ccc(c4)C)(c1c(N2c2c(C3)cc(cc2C)C)ccc(c1)C)c1ccccc1)[Si](C)(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: 9.2216 ± 0.0001 Å
• b: 11.5343 ± 0.0002 Å
• c: 19.5329 ± 0.0003 Å
• α: 86.908 ± 0.001°
• β: 78.177 ± 0.001°
• γ: 76.05 ± 0.001°
• Cell volume: 1973.54 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No