Information card for entry 7043705

Structure parameters

• Formula: C40 H60 N4 O4 Zr
• Calculated formula: C40 H60 N4 O4 Zr
• SMILES: [Zr]123(Oc4n(nc(c4C(=[N]2C[C@H]2[N]3(CCC2)Cc2cc(cc(c2O1)C(C)(C)C)C(C)(C)C)C(C)C)C)c1ccccc1)(OC(C)C)OC(C)C
• Title of publication: Zirconium and hafnium complexes bearing pyrrolidine derived salalen-type {ONNO} ligands and their application for ring-opening polymerization of lactides
• Authors of publication: Duan, Yu-Lai; Hu, Zhi-Jian; Yang, Bo-Qun; Ding, Fei-Fei; Wang, Wei; Huang, Yong; Yang, Ying
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 11.0439 ± 0.0003 Å
• b: 10.3438 ± 0.0003 Å
• c: 17.724 ± 0.0005 Å
• α: 90°
• β: 99.103 ± 0.003°
• γ: 90°
• Cell volume: 1999.22 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No