Information card for entry 1512937

Structure parameters

• Formula: C80 H120 N2 O20 Zr4
• Calculated formula: C80 H120 N2 O20 Zr4
• SMILES: [Zr]123([O]4[Zr]([O]5[Zr]67([O]([Zr]45(OCC(C)(C)C)(Oc4c(C(=[O]7)c5c(O6)cc(OC)cc5)ccc(OC)c4)[n]4ccccc4)CC(C)(C)C)(OCC(C)(C)C)OCC(C)(C)C)([O]3CC(C)(C)C)(OCC(C)(C)C)(Oc3c(C(=[O]2)c2c(O1)cc(OC)cc2)ccc(OC)c3)[n]1ccccc1)(OCC(C)(C)C)OCC(C)(C)C
• Title of publication: Structural characterization of the coordination behavior of 4,4'-di-methoxy,2,2'-di-ol-benzophenone modified metal alkoxides
• Authors of publication: Timothy J. Boyle; Leigh Anna M. Ottley
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2010
• Journal volume: 364
• Journal issue: 1
• Pages of publication: 69 - 80
• a: 13.541 ± 0.0017 Å
• b: 13.6135 ± 0.0017 Å
• c: 14.9847 ± 0.0019 Å
• α: 81.523 ± 0.002°
• β: 73.924 ± 0.002°
• γ: 70.568 ± 0.002°
• Cell volume: 2498.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No