Information card for entry 4340801

Structure parameters

• Formula: C28 H29 Br2 Cl2 N O4 S Zr
• Calculated formula: C28 H29 Br2 Cl2 N O4 S Zr
• SMILES: [Zr]123(Oc4c(C[S]3c3ccccc3[N]2=Cc2c(O1)c(Cl)cc(Cl)c2)cc(Br)cc4Br)(OC(C)(C)C)OC(C)(C)C
• 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: 15.473 ± 0.0003 Å
• b: 10.3699 ± 0.0002 Å
• c: 19.0831 ± 0.0004 Å
• α: 90°
• β: 92.309 ± 0.001°
• γ: 90°
• Cell volume: 3059.46 ± 0.11 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No