Information card for entry 7106795

Structure parameters

• Formula: C81 H132 Ce2 N4 O7
• Calculated formula: C81 H132 Ce2 N4 O7
• SMILES: [Ce]1234([O](C(C)(C)C)[Ce]567([N](=Cc8c(O7)c(cc(c8)C(C)(C)C)C(C)(C)C)CC[N]6=Cc6c(O5)c(cc(c6)C(C)(C)C)C(C)(C)C)[O]2C(C)(C)C)[N](=Cc2c(O4)c(cc(c2)C(C)(C)C)C(C)(C)C)CC[N]1=Cc1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C.CCCCC.O(CC)CC
• Title of publication: Redox control of a polymerization catalyst by changing the oxidation state of the metal center
• Authors of publication: Erin M. Broderick; Neng Guo; Tianpin Wu; Carola S. Vogel; Cuiling Xu; Jorg Sutter; Jeffrey T. Miller; Karsten Meyer; Thibault Cantat; Paula L. Diaconescu
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 9897
• a: 14.471 ± 0.003 Å
• b: 16.704 ± 0.003 Å
• c: 17.748 ± 0.004 Å
• α: 90°
• β: 102.508 ± 0.002°
• γ: 90°
• Cell volume: 4188.3 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No