Information card for entry 7000246

Structure parameters

• Formula: C35 H52 O16 Zr
• Calculated formula: C35 H52 O16 Zr
• SMILES: [Zr]1234([O]=C(OCC)C=C(OCC)O1)([O]=C(OCC)C=C(OCC)O2)(OC(=CC(OCC)=[O]3)OCC)OC(=CC(OCC)=[O]4)OCC.Cc1ccccc1
• Title of publication: Monomeric malonate precursors for the MOCVD of HfO2 and ZrO2 thin films
• Authors of publication: Pothiraja, Ramasamy; Milanov, Andrian; Parala, Harish; Winter, Manuela; Fischer, Roland A.; Devi, Anjana
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 4
• Pages of publication: 654
• a: 15.2848 ± 0.0007 Å
• b: 18.36 ± 0.0007 Å
• c: 15.834 ± 0.0008 Å
• α: 90°
• β: 117.278 ± 0.006°
• γ: 90°
• Cell volume: 3949.3 ± 0.4 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 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: 0.0716
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 0.793
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No