Information card for entry 4077011

Structure parameters

• Formula: C64 H54 F18 N4 O4 Zr2
• Calculated formula: C64 H54 F18 N4 O4 Zr2
• SMILES: c12c(c(F)c(c(c1[N]13[Zr]452(N(c2c(F)c(c(F)c(F)c2F)F)CC[O]5CC[O]4CC1)(Cc1ccccc1)[N]12c4c(c(c(c(c4F)F)F)F)[Zr]4532(N(CC[O]5CC[O]4CC1)c1c(F)c(F)c(F)c(F)c1F)Cc1ccccc1)F)F)F.Cc1ccccc1.Cc1ccccc1
• Title of publication: Photolytic Zirconium Benzyl Bond Cleavage and Subsequent Aryl C−F Activation in Zirconium Complexes of Fluorinated Aryl Diamides
• Authors of publication: O'Connor, Paul E.; Berg, David J.; Barclay, Tosha
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 19
• Pages of publication: 3947
• a: 8.9913 ± 0.0011 Å
• b: 11.0332 ± 0.0014 Å
• c: 15.2867 ± 0.0019 Å
• α: 82.974 ± 0.002°
• β: 79.912 ± 0.002°
• γ: 87.465 ± 0.002°
• Cell volume: 1481.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0475
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No