Information card for entry 4306397

Structure parameters

• Formula: C71 H70 Cl6 Cr N5 O4 P2
• Calculated formula: C71 H70 Cl6 Cr N5 O4 P2
• SMILES: [Cr]123(Oc4c(C=[N]2c2c([N]3=Cc3c(O1)c(C(C)(C)C)cc(OC)c3)cccc2)cc(OC)cc4C(C)(C)C)(C#N)C#N.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.ClCCl.ClCCl
• 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: 12.104 ± 0.003 Å
• b: 16.019 ± 0.004 Å
• c: 19.97 ± 0.007 Å
• α: 66.377 ± 0.015°
• β: 80.31 ± 0.02°
• γ: 79.034 ± 0.017°
• Cell volume: 3464.5 ± 1.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1344
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2478
• Weighted residual factors for all reflections included in the refinement: 0.321
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No