Information card for entry 4079425

Structure parameters

• Formula: C99 H72 Al Cl Cr F72 N2 O16 P4
• Calculated formula: C99 H74 Al2 Cl Cr F72 N2 O16 P4
• SMILES: [Cr]123([P](N([P]1(c1ccccc1OC)c1ccccc1OC)C)(c1c(OC)cccc1)c1ccccc1[O]3C)[P](N([P]2(c1ccccc1OC)c1ccccc1OC)C)(c1ccccc1OC)c1c(OC)cccc1.[Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.[Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.Clc1ccccc1.CCCCCC
• Title of publication: Avoiding MAO: Alternative Activation Methods in Selective Ethylene Oligomerization
• Authors of publication: Stennett, Tom E.; Haddow, Mairi F.; Wass, Duncan F.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 19
• Pages of publication: 6960
• a: 18.9938 ± 0.0007 Å
• b: 26.2607 ± 0.001 Å
• c: 26.82 ± 0.0011 Å
• α: 101.273 ± 0.002°
• β: 96.016 ± 0.002°
• γ: 109.868 ± 0.002°
• Cell volume: 12124 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.151
• Residual factor for significantly intense reflections: 0.1177
• Weighted residual factors for significantly intense reflections: 0.3096
• Weighted residual factors for all reflections included in the refinement: 0.3458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No