Information card for entry 1548155

Structure parameters

• Formula: C36 H52 Cl Fe N2 O2
• Calculated formula: C36 H52 Cl Fe N2 O2
• SMILES: [Fe]123(Cl)Oc4c(C=[N]2[C@H]2[C@H]([N]3=Cc3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)CCCC2)cc(cc4C(C)(C)C)C(C)(C)C.[Fe]123(Cl)Oc4c(C=[N]2[C@@H]2[C@@H]([N]3=Cc3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)CCCC2)cc(cc4C(C)(C)C)C(C)(C)C
• 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: 13.6653 ± 0.0008 Å
• b: 23.8896 ± 0.0013 Å
• c: 10.7995 ± 0.0006 Å
• α: 90°
• β: 99.536 ± 0.001°
• γ: 90°
• Cell volume: 3476.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No