Information card for entry 2201852

Structure parameters

• Chemical name: tetrakis(t-butyl-3-oxobutanoato)zirconium(IV)
• Formula: C32 H52 O12 Zr
• Calculated formula: C32 H52 O12 Zr
• SMILES: O1[Zr]234([O]=C(C=C(O2)OC(C)(C)C)C)([O]=C(C=C1C)OC(C)(C)C)(OC(=CC(=[O]3)OC(C)(C)C)C)OC(=CC(=[O]4)OC(C)(C)C)C
• Title of publication: Tetrakis(<i>tert</i>-butyl 3-oxobutanoato)zirconium(IV)
• Authors of publication: Urs, Usha K.; Dharmaprakash, M. S.; Shivashankar, S. A.; Guru Row, T. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: m83 - m84
• a: 18.569 ± 0.004 Å
• b: 18.569 ± 0.004 Å
• c: 10.818 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3730.1 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes