Information card for entry 1513296

Structure parameters

• Formula: C69 H122 Cr2 N4 O14.5 S
• Calculated formula: C69 H113 Cr2 N4 O14.5 S
• SMILES: [Cr]123(OS(=O)(=O)O[Cr]456(Oc7c(cc(cc7C(C)(C)C)C(C)(C)C)C[N]5(C)CC[N]6(C)Cc5c(O4)c(cc(c5)C(C)(C)C)C(C)(C)C)OC)(Oc4c(cc(cc4C(C)(C)C)C(C)(C)C)C[N]2(C)CC[N]3(C)Cc2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)[OH2].O.O.O.O.O
• Title of publication: Highly Selective and Reactive (salan)CrCl Catalyst for the Copolymerization and Block Copolymerization of Epoxides with Carbon Dioxide
• Authors of publication: Darensbourg, Donald J.; Ulusoy, Mahmut; Karroonnirum, Osit; Poland, Ross R.; Reibenspies, Joseph H.; Çetinkaya, Bekir
• Journal of publication: Macromolecules
• Year of publication: 2009
• Journal volume: 42
• Journal issue: 18
• Pages of publication: 6992
• a: 11.693 ± 0.005 Å
• b: 18.107 ± 0.005 Å
• c: 22.16 ± 0.005 Å
• α: 66.192 ± 0.005°
• β: 83.004 ± 0.005°
• γ: 74.907 ± 0.005°
• Cell volume: 4144 ± 2 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: 0.2497
• Residual factor for significantly intense reflections: 0.0939
• Weighted residual factors for significantly intense reflections: 0.1801
• Weighted residual factors for all reflections included in the refinement: 0.2657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No