Information card for entry 4306401

Structure parameters

• Formula: C47 H72 Cl4 Cr N3 O4
• Calculated formula: C47 H72 Cl4 Cr N3 O4
• SMILES: [Cr]123(Cl)(Cl)Oc4c(C=[N]2c2c([N]3=Cc3c(O1)c(C(C)(C)C)cc(OC)c3)cccc2)cc(OC)cc4C(C)(C)C.ClCCl.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Mechanistic Insight into the Initiation Step of the Coupling Reaction of Oxetane or Epoxides and CO2 Catalyzed by (salen)CrX Complexes
• Authors of publication: Donald J. Darensbourg; Adriana I. Moncada
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 10000 - 10008
• a: 13.039 ± 0.003 Å
• b: 13.372 ± 0.003 Å
• c: 14.703 ± 0.003 Å
• α: 93.05 ± 0.003°
• β: 101.587 ± 0.003°
• γ: 104.698 ± 0.003°
• Cell volume: 2414.4 ± 0.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0706
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1311
• 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