Information card for entry 4350151

Structure parameters

• Formula: C54 H87 N O4 Zr
• Calculated formula: C54 H75 N O4 Zr
• SMILES: [Zr]123(OC(C)(C)C)Oc4c(cc(cc4C(C)(C)C)C(C)(C)C)C[N]3(Cc3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C.C(C)CCC
• Title of publication: Titanium and zirconium complexes of dianionic and trianionic amine-phenolate-type ligands in catalysis of lactide polymerization.
• Authors of publication: Gendler, Shimrit; Segal, Sharon; Goldberg, Israel; Goldschmidt, Zeev; Kol, Moshe
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 12
• Pages of publication: 4783 - 4790
• a: 14.59 ± 0.0004 Å
• b: 14.59 ± 0.0004 Å
• c: 25.406 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5408.1 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.1106
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.2066
• Weighted residual factors for all reflections included in the refinement: 0.2296
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No