Information card for entry 1513351

Structure parameters

• Formula: C61.2 H85.4 Cl10 Fe2 Li2 N4 O10.3
• Calculated formula: C48 H60 Cl10 Fe2 Li2 N4 O7
• SMILES: [Fe]123([Cl]4[Fe]5678[O]([Li]49[O]4CCCC4)c4c(cc(Cl)cc4Cl)C[N]5(Cc4c([O]57)c(Cl)cc(Cl)c4)CC[N]6(C)C)([Cl]84)[O](c6c(Cl)cc(Cl)cc6C[N]2(Cc2c([O]19)c(Cl)cc(Cl)c2)CC[N]3(C)C)[Li]45[O]1CCCC1.O1CCCC1
• Title of publication: Single Component Iron Catalysts for Atom Transfer and Organometallic Mediated Radical Polymerizations: Mechanistic Studies and Reaction Scope
• Authors of publication: Allan, Laura E. N.; MacDonald, Jarret P.; Nichol, Gary S.; Shaver, Michael P.
• Journal of publication: Macromolecules
• Year of publication: 2014
• Journal volume: 47
• Journal issue: 4
• Pages of publication: 1249
• a: 13.7729 ± 0.0004 Å
• b: 23.7241 ± 0.0013 Å
• c: 21.6192 ± 0.0006 Å
• α: 90°
• β: 101.647 ± 0.003°
• γ: 90°
• Cell volume: 6918.6 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.1164
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.2464
• Weighted residual factors for all reflections included in the refinement: 0.2727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No