Information card for entry 2219159

Structure parameters

• Chemical name: Bis{4,4',6,6'-tetrachloro-2,2'-[<i>trans</i>-(R,R)-cyclohexane-1,2- diylbis(iminomethylene)]diphenolato-κ^4^O,N,N',O'}zirconium(IV)
• Formula: C40 H40 Cl8 N4 O4 Zr
• Calculated formula: C40 H40 Cl8 N4 O4 Zr
• SMILES: [Zr]123456(Oc7c(Cl)cc(Cl)cc7C[NH]3[C@@H]3CCCC[C@H]3[NH]5Cc3cc(Cl)cc(Cl)c3O1)Oc1c(C[NH]6[C@H]3[C@H]([NH]4Cc4c(O2)c(Cl)cc(Cl)c4)CCCC3)cc(Cl)cc1Cl
• Title of publication: Bis{4,4',6,6'-tetrachloro-2,2'-[<i>trans</i>-(<i>R</i>,<i>R</i>)-cyclohexane-1,2-diylbis(iminomethylene)]diphenolato-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}zirconium(IV)
• Authors of publication: Shalumova, Tamila; Tanski, Joseph M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: m1029 - m1030
• a: 11.257 ± 0.0006 Å
• b: 16.4848 ± 0.0008 Å
• c: 12.7431 ± 0.0006 Å
• α: 90°
• β: 114.686 ± 0.001°
• γ: 90°
• Cell volume: 2148.62 ± 0.19 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes