Information card for entry 4303144

Structure parameters

• Formula: C46 H46 Cl12 N4 O4
• Calculated formula: C46 H46 Cl12 N4 O4
• SMILES: Cc1c2c(C)[nH]c3ccccc3nc(C)c(c(C)[nH]c3ccccc3n1)C(=O)c1cc(ccc1)OCCCCCCOc1cccc(C2=O)c1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Copolymerization of Epoxides and Carbon Dioxide. Evidence Supporting the Lack of Dual Catalysis at a Single Metal Site
• Authors of publication: Donald J. Darensbourg; Shawn B. Fitch
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 8668 - 8677
• a: 11.8052 ± 0.0014 Å
• b: 18.6 ± 0.002 Å
• c: 22.863 ± 0.003 Å
• α: 90°
• β: 97.358 ± 0.001°
• γ: 90°
• Cell volume: 4978.8 ± 1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.0392
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No