Information card for entry 1512906

Structure parameters

• Common name: (3) Zr3(O)(OAc)5(OPri)5
• Formula: C25 H50 O16 Zr3
• Calculated formula: C25 H50 O16 Zr3
• SMILES: [Zr]1234([O]5[Zr]6([O]1C(C)C)([O]([Zr]15([O]=C(O6)C)([O]=C(O3)C)(OC(=[O]1)C)OC(C)C)C(C)C)([O]=C(O2)C)OC(C)C)([O]=C(O4)C)OC(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: 9.8983 ± 0.0018 Å
• b: 10.6175 ± 0.0019 Å
• c: 18.776 ± 0.003 Å
• α: 80.995 ± 0.003°
• β: 75.404 ± 0.003°
• γ: 84.231 ± 0.003°
• Cell volume: 1882.2 ± 0.6 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: 0.0645
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No