Information card for entry 1512910

Structure parameters

• Common name: (8) Zr3(m-O)(OAc)3(ONep)7
• Formula: C41 H86 O14 Zr3
• Calculated formula: C41 H86 O14 Zr3
• SMILES: [Zr]123([O]4[Zr]5([O]([Zr]4([O]=C(O1)C)(OCC(C)(C)C)(OCC(C)(C)C)OC(=[O]5)C)CC(C)(C)C)(OCC(C)(C)C)([O]2CC(C)(C)C)[O]=C(O3)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: 23.789 ± 0.004 Å
• b: 9.2954 ± 0.0016 Å
• c: 27.339 ± 0.005 Å
• α: 90°
• β: 115.287 ± 0.003°
• γ: 90°
• Cell volume: 5466.2 ± 1.7 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 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: 0.1251
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No