Information card for entry 4066544

Structure parameters

• Chemical name: Zr{N(CH2CH2NSO2ArF)3}(NMe2)
• Formula: C32 H27 F18 N5 O6 S3 Zr
• Calculated formula: C32 H27 F18 N5 O6 S3 Zr
• SMILES: [Zr]123456([N](=S(O5)(=O)c5cc(cc(c5)C(F)(F)F)C(F)(F)F)CC[N]3(CC[N]1=S(O6)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CC[N]2=S(O4)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N(C)C
• Title of publication: Ligand Variations in New Sulfonamide-Supported Group 4 Ring-Opening Polymerization Catalysts
• Authors of publication: Schwarz, Andrew D.; Herbert, Katherine R.; Paniagua, Cristina; Mountford, Philip
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 18
• Pages of publication: 4171
• a: 39.3524 ± 0.0006 Å
• b: 13.9389 ± 0.0002 Å
• c: 15.1909 ± 0.0003 Å
• α: 90°
• β: 96.7558 ± 0.0006°
• γ: 90°
• Cell volume: 8274.8 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2672
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No