Information card for entry 1512923

Structure parameters

• Formula: C54 H72 N6 O12 Zr3
• Calculated formula: C54 H72 N6 O12 Zr3
• SMILES: [Zr]123(Oc4ccc[n]5[Zr]6(Oc7c([n]3ccc7)c45)(Oc3ccc[n]4[Zr]5(Oc7c(c34)[n]6ccc7)(Oc3c([n]2ccc3)c2[n]5cccc2O1)(OC(C)(C)C)OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C
• Title of publication: Structurally characterized group 4 metal alkoxides modified with the pyridyl-based ligands 2-mercapto pyridine n-oxide and 3,3'-dihydroxy-2,2'-bipyridine
• Authors of publication: Timothy J. Boyle; Leigh Anna M. Ottley; Mark A. Rodriguez
• Journal of publication: Polyhedron
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 14
• Pages of publication: 3079 - 3084
• a: 15.8 ± 0.002 Å
• b: 16.544 ± 0.002 Å
• c: 27.596 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7213.5 ± 1.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No