Information card for entry 1512912

Structure parameters

• Common name: (9a) Zr5(m-O)3(OPc)6(Onep)8
• Formula: C64 H130 O23 Zr5
• Calculated formula: C64 H130 O23 Zr5
• SMILES: [Zr]1234(OCC(C)(C)C)[O]([Zr]5([O]=C(O[Zr]678([O]=C(O[Zr]9%10([O]([Zr](OCC(C)(C)C)([O]=C(O9)C(C)C)(OC(=[O]6)C(C)C)([O]37)[O]8%10)CC(C)(C)C)(OCC(C)(C)C)OCC(C)(C)C)C(C)C)([O]=C(O2)C(C)C)[O]45)C(C)C)(OCC(C)(C)C)(OCC(C)(C)C)[O]=C(O1)C(C)C)CC(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: Personal Communication to COD
• Year of publication: 2013
• a: 14.316 ± 0.002 Å
• b: 14.728 ± 0.002 Å
• c: 25.401 ± 0.004 Å
• α: 81.535 ± 0.003°
• β: 84.447 ± 0.003°
• γ: 61.118 ± 0.003°
• Cell volume: 4636.4 ± 1.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1244
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.1829
• Weighted residual factors for all reflections included in the refinement: 0.2053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No