Information card for entry 4080307

Structure parameters

• Formula: C33 H64 Cd F4 O9 Zr2
• Calculated formula: C33 H64 Cd F4 O9 Zr2
• SMILES: [Cd]123([O](C(C)C)[Zr]45([O](C(C)C)[Zr]([O]24C(C)C)([O]35C(C)C)([O]1C(C)C)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C)c1c(F)c(F)cc(F)c1F
• Title of publication: Synthetic and Structural Investigations on the Reactivity of the Cd‒I Bond in [ICd{Zr2(OPri)9}] to Construct New Mixed-Metal Alkoxides
• Authors of publication: Hegemann, Corinna; Tyrra, Wieland; Neudörfl, Jörg-Martin; Mathur, Sanjay
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 6
• Pages of publication: 1654
• a: 14.5587 ± 0.0007 Å
• b: 18.1919 ± 0.0008 Å
• c: 34.3519 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9098.1 ± 0.7 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 0.735
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No