Information card for entry 4340802

Structure parameters

• Formula: C40 H57 Cl2 N O5 S Zr
• Calculated formula: C40 H57 Cl2 N O5 S Zr
• SMILES: [Zr]123(Oc4c(C[S]3c3c([N]2=Cc2c(O1)c(cc(c2)Cl)Cl)cccc3)cc(cc4C(C)(C)C)C(C)(C)C)(OC(C)(C)C)OC(C)(C)C.CCOCC
• Title of publication: Zirconium Complexes of Phenylene-Bridged {ONSO} Ligands: Coordination Chemistry and Stereoselective Polymerization of rac-Lactide.
• Authors of publication: Stopper, Ayellet; Press, Konstantin; Okuda, Jun; Goldberg, Israel; Kol, Moshe
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 17
• Pages of publication: 9140 - 9150
• a: 12.7728 ± 0.0002 Å
• b: 12.8029 ± 0.0002 Å
• c: 14.5862 ± 0.0002 Å
• α: 72.1301 ± 0.0006°
• β: 71.0202 ± 0.0006°
• γ: 86.4523 ± 0.0006°
• Cell volume: 2144.86 ± 0.06 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No