Information card for entry 4083340

Structure parameters

• Formula: C36 H43 F3 N2 O4 S Zr
• Calculated formula: C36 H43 F3 N2 O4 S Zr
• SMILES: [Zr]123456789([N](N(C)C(=C9c9ccccc9)c9ccccc9)=O)([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.O=S(=O)([O-])C(F)(F)F
• Title of publication: Functionalization of Complexed N2O in Bis(pentamethylcyclopentadienyl) Systems of Zirconium and Titanium.
• Authors of publication: Mindiola, Daniel J.; Watson, Lori A.; Meyer, Karsten; Hillhouse, Gregory L.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 11
• Pages of publication: 2760 - 2769
• a: 13.6603 ± 0.0017 Å
• b: 13.7471 ± 0.0017 Å
• c: 18.604 ± 0.002 Å
• α: 97.543 ± 0.002°
• β: 99.629 ± 0.002°
• γ: 93.96 ± 0.003°
• Cell volume: 3399.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No