Information card for entry 1548154

Structure parameters

• Formula: C33.5 H49 Cl2 Fe N2 O2
• Calculated formula: C33.5 H49 Cl2 Fe N2 O2
• SMILES: [Fe]123(Cl)Oc4c(C=[N]2CCC[N]3=Cc2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)cc(cc4C(C)(C)C)C(C)(C)C.ClCCl
• Title of publication: Air-Stable Salen‒Iron Complexes: Stereoselective Catalysts for Lactide and ε-Caprolactone Polymerization through in Situ Initiation
• Authors of publication: Duan, Ranlong; Hu, Chenyang; Li, Xiang; Pang, Xuan; Sun, Zhiqiang; Chen, Xuesi; Wang, Xianhong
• Journal of publication: Macromolecules
• Year of publication: 2017
• Journal volume: 50
• Journal issue: 23
• Pages of publication: 9188
• a: 14.416 ± 0.0011 Å
• b: 14.7963 ± 0.0012 Å
• c: 17.426 ± 0.0013 Å
• α: 76.484 ± 0.001°
• β: 70.21 ± 0.002°
• γ: 85.968 ± 0.001°
• Cell volume: 3400.5 ± 0.5 ų
• Cell temperature: 192 ± 2 K
• Ambient diffraction temperature: 192 ± 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: 0.1003
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.1782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No