Information card for entry 4106312

Structure parameters

• Formula: C90 H73 B F24 Fe N2 O3 P2 Y
• Calculated formula: C90 H73 B F24 Fe N2 O3 P2 Y
• SMILES: [Y]123([N](=P(c4cccc(c4O2)C(C)(C)C)(c2ccccc2)c2ccccc2)[c]24[cH]5[Fe]6789%10%112([cH]4[cH]6[cH]57)[c]2([cH]%11[cH]%10[cH]9[cH]82)[N]1=P(c1cccc(c1O3)C(C)(C)C)(c1ccccc1)c1ccccc1)OC(C)(C)C.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Redox Control of a Ring-Opening Polymerization Catalyst
• Authors of publication: Erin M. Broderick; Neng Guo; Carola S. Vogel; Cuiling Xu; Jörg Sutter; Jeffrey T. Miller; Karsten Meyer; Parisa Mehrkhodavandi; Paula L. Diaconescu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 9278 - 9281
• a: 13.7 ± 0.003 Å
• b: 13.994 ± 0.003 Å
• c: 25.058 ± 0.005 Å
• α: 83.971 ± 0.002°
• β: 86.904 ± 0.002°
• γ: 88.474 ± 0.002°
• Cell volume: 4769.5 ± 1.7 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: 0.0836
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No