Information card for entry 4114748

Structure parameters

• Common name: 01121
• Formula: C39 H57 Fe N4 O Si4
• Calculated formula: C39 H57 Fe N4 O Si4
• SMILES: [Fe]12(OC(c3ccccc3)c3ccccc3)([N]([Si](C)(C)C)=C(N1[Si](C)(C)C)c1ccccc1)[N]([Si](C)(C)C)=C(N2[Si](C)(C)C)c1ccccc1
• Title of publication: Mechanistic Comparison of Cyclic Ester Polymerizations by Novel Iron(III)-Alkoxide Complexes: Single vs Multiple Site Catalysis
• Authors of publication: Brendan J. O'Keefe; Laurie E. Breyfogle; Marc A. Hillmyer; William B. Tolman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 4384 - 4393
• a: 19.2 ± 0.003 Å
• b: 10.9732 ± 0.0015 Å
• c: 21.207 ± 0.003 Å
• α: 90°
• β: 103.074 ± 0.002°
• γ: 90°
• Cell volume: 4352.2 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No