Information card for entry 1550804

Structure parameters

• Formula: C40 H28 Cl8 N4 O4 Zr
• Calculated formula: C40 H28 Cl8 N4 O4 Zr
• SMILES: c12c(cc(cc1C=[N]1[C@@H]3CCCC[C@H]3[N]3=Cc4cc(cc(c4O[Zr]45613([N](=Cc1c(c(cc(c1)Cl)Cl)O5)[C@@H]1CCCC[C@H]1[N]4=Cc1cc(cc(c1O6)Cl)Cl)O2)Cl)Cl)Cl)Cl.c12c(cc(cc1C=[N]1[C@H]3CCCC[C@@H]3[N]3=Cc4cc(cc(c4O[Zr]45613([N](=Cc1c(c(cc(c1)Cl)Cl)O5)[C@H]1CCCC[C@@H]1[N]4=Cc1cc(cc(c1O6)Cl)Cl)O2)Cl)Cl)Cl)Cl
• Title of publication: Salen complexes of zirconium and hafnium: synthesis, structural characterization and polymerization studies
• Authors of publication: Mandal, Mrinmay; Ramkumar, Venkatachalam; Chakraborty, Debashis
• Journal of publication: Polymer Chemistry
• Year of publication: 2019
• Journal volume: 10
• Journal issue: 25
• Pages of publication: 3444
• a: 26.427 ± 0.003 Å
• b: 46.619 ± 0.005 Å
• c: 12.8792 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15867 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No