Information card for entry 1512911

Structure parameters

• Common name: (9)Zr2OPc2ONEP6
• Formula: C38 H82 O10 Zr2
• Calculated formula: C38 H82 O10 Zr2
• SMILES: [Zr]123(OCC(C)(C)C)([O]=C(O[Zr](OCC(C)(C)C)(OCC(C)(C)C)([O]=C(O3)C(C)C)([O]1CC(C)(C)C)[O]2CC(C)(C)C)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: 10.158 ± 0.012 Å
• b: 10.195 ± 0.012 Å
• c: 11.147 ± 0.013 Å
• α: 86.68 ± 0.03°
• β: 88.4 ± 0.02°
• γ: 84.5 ± 0.03°
• Cell volume: 1147 ± 2 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: 0.1715
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.214
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No