Information card for entry 4122358

Structure parameters

• Formula: C50 H76 Fe N2 O4 Zr
• Calculated formula: C50 H76 Fe N2 O4 Zr
• SMILES: [Zr]123([N](Cc4c(O2)c(cc(c4)C(C)(C)C)C(C)(C)C)(C)[c]24[Fe]56789%10%11([cH]2[cH]5[cH]6[cH]47)[c]2([N]1(Cc1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)C)[cH]8[cH]9[cH]%10[cH]%112)(OC(C)(C)C)OC(C)(C)C
• Title of publication: Redox Control of Group 4 Metal Ring-Opening Polymerization Activity toward l-Lactide and ε-Caprolactone.
• Authors of publication: Wang, Xinke; Thevenon, Arnaud; Brosmer, Jonathan L.; Yu, Insun; Khan, Saeed I.; Mehrkhodavandi, Parisa; Diaconescu, Paula L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 32
• Pages of publication: 11264 - 11267
• a: 10.836 ± 0.007 Å
• b: 11.793 ± 0.007 Å
• c: 19.921 ± 0.012 Å
• α: 76.643 ± 0.006°
• β: 78.145 ± 0.006°
• γ: 77.061 ± 0.006°
• Cell volume: 2382 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1778
• Weighted residual factors for all reflections included in the refinement: 0.1913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No