Information card for entry 1512935

Structure parameters

• Formula: C39 H66 O11 Zr2
• Calculated formula: C39 H66 O11 Zr2
• SMILES: [Zr]123([O]4[Zr](Oc5c(C=4c4c(O1)cc(OC)cc4)ccc(OC)c5)([O]2C(C)(C)C)([O]3C(C)(C)C)(OC(C)(C)C)OC(C)(C)C)(OC(C)(C)C)OC(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: 13.716 ± 0.003 Å
• b: 18.149 ± 0.003 Å
• c: 18.778 ± 0.003 Å
• α: 90°
• β: 103.76 ± 0.003°
• γ: 90°
• Cell volume: 4540.3 ± 1.4 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 2 K
• Number of distinct elements: 4
• 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: 0.0382
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No