Information card for entry 4331847

Structure parameters

• Formula: C40 H80 O10 Zr2
• Calculated formula: C40 H78 O10 Zr2
• SMILES: [Zr]12([O](CCC)[Zr]3([O]=C(C=C(O3)C(C)(C)C)C(C)(C)C)(OC(C)C)([O]2CCC)OC(C)C)(OC(=CC(=[O]1)C(C)(C)C)C(C)(C)C)(OC(C)C)OC(C)C
• Title of publication: Chemistry of 2,2,6,6,-Tetramethyl-3,5-heptanedione (Hthd) Modification of Zirconium and Hafnium Propoxide Precursors
• Authors of publication: Spijksma, Gerald I.; Bouwmeester, Henny J. M.; Blank, Dave H. A.; Fischer, Andreas; Henry, Marc; Kessler, Vadim G.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 13
• Pages of publication: 4938 - 4950
• a: 20.191 ± 0.016 Å
• b: 9.753 ± 0.008 Å
• c: 26.796 ± 0.019 Å
• α: 90°
• β: 110.21 ± 0.04°
• γ: 90°
• Cell volume: 4952 ± 7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1462
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.2316
• Weighted residual factors for all reflections included in the refinement: 0.2605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No