Information card for entry 4066545

Structure parameters

• Chemical name: [Zr(N3ArF)(u-O)]2
• Formula: C71 H60 F36 N8 O14 S6 Zr2
• Calculated formula: C71.0002 H60 F36 N8 O14 S6 Zr2
• SMILES: [Zr]1234567[N](=S(=O)(O[Zr]89%10%11%12([N](=S(=O)(O%11)c%11cc(cc(c%11)C(F)(F)F)C(F)(F)F)CC[N]%10(CC[N]8=S(=O)(O%12)c8cc(cc(c8)C(F)(F)F)C(F)(F)F)CC[N]9=S(=O)(O6)c6cc(cc(c6)C(F)(F)F)C(F)(F)F)O7)c6cc(cc(c6)C(F)(F)F)C(F)(F)F)CC[N]3(CC[N]2=S(O5)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)CC[N]1=S(O4)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.O(CC)CC.c1(ccccc1)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: 16.3402 ± 0.0001 Å
• b: 24.5787 ± 0.0002 Å
• c: 22.9231 ± 0.0002 Å
• α: 90°
• β: 102.665 ± 0.0004°
• γ: 90°
• Cell volume: 8982.4 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0931
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections: 0.1048
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0416
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No