Information card for entry 1512914

Structure parameters

• Common name: (11) Zr5(O)3(ONc)6(ONep)8*(HONep)+0.5(Tol)
• Formula: C84.5 H170 O24 Zr5
• Calculated formula: C81 H165 O24 Zr5
• SMILES: [Zr]123(OCC(C)(C)C)([O]([Zr]45([O]2[Zr]267([O]=C(O4)CC(C)(C)C)(OC(=[O]1)CC(C)(C)C)[O]5[Zr]14([O]6[Zr]([O]=C(O2)CC(C)(C)C)(OC(=[O]1)CC(C)(C)C)([O]4CC(C)(C)C)(OCC(C)(C)C)OCC(C)(C)C)([O]=C(O7)CC(C)(C)C)OCC(C)(C)C)(OCC(C)(C)C)[O]=C(O3)CC(C)(C)C)CC(C)(C)C)OCC(C)(C)C.OCC(C)(C)C
• Title of publication: Structurally characterized carboxylic acid modified zirconium alkoxides for the production of zirconium oxide thin films
• Authors of publication: Timothy J. Boyle; Leigh Anna M. Ottley; Mark A. Rodriguez
• Journal of publication: Polyhedron
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 13
• Pages of publication: 1727 - 1738
• a: 15.051 ± 0.008 Å
• b: 15.642 ± 0.009 Å
• c: 25.761 ± 0.015 Å
• α: 95.09 ± 0.011°
• β: 93.18 ± 0.011°
• γ: 117.329 ± 0.01°
• Cell volume: 5335 ± 5 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1238
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1704
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No