Information card for entry 1548156

Structure parameters

• Formula: C32 H46 Cl Fe N2 O2
• Calculated formula: C30.815 Cl Fe N2 O2
• SMILES: [Fe]123(Cl)Oc4c(cc(cc4C(C)(C)C)C(C)(C)C)C=[N]2CC[N]3=Cc2c(O1)c(cc(c2)C(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: 15.5968 ± 0.0006 Å
• b: 38.1771 ± 0.0015 Å
• c: 11.0526 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6581.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1602
• 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