Information card for entry 4306400

Structure parameters

• Formula: C70 H68 Cl4 Cr N5 O6 P2
• Calculated formula: C70 H68 Cl4 Cr N5 O6 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)(N=C=O)N=C=O.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.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: 11.961 ± 0.002 Å
• b: 15.876 ± 0.003 Å
• c: 18.842 ± 0.004 Å
• α: 68.179 ± 0.01°
• β: 79.346 ± 0.012°
• γ: 88.643 ± 0.011°
• Cell volume: 3260.4 ± 1.1 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: 0.0657
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.211
• 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