Information card for entry 1512913

Structure parameters

• Common name: (10) Zr2(OBc)(ONep)7
• Formula: C40 H86 O9 Zr2
• Calculated formula: C40 H86 O9 Zr2
• SMILES: [Zr]123([O](CC(C)(C)C)[Zr]([O]1C(=[O]2)C(C)(C)C)([O]3CC(C)(C)C)(OCC(C)(C)C)(OCC(C)(C)C)OCC(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: Personal Communication to COD
• Year of publication: 2013
• a: 10.8196 ± 0.0008 Å
• b: 19.1126 ± 0.0014 Å
• c: 12.074 ± 0.0009 Å
• α: 90°
• β: 93.189 ± 0.001°
• γ: 90°
• Cell volume: 2492.9 ± 0.3 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1045
• Residual factor for significantly intense reflections: 0.0987
• Weighted residual factors for significantly intense reflections: 0.2869
• Weighted residual factors for all reflections included in the refinement: 0.2948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.326
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No