Information card for entry 4080314

Structure parameters

• Formula: C60 H112 Cd2 F20 O24 Zr4
• Calculated formula: C60 H112 Cd2 F20 O24 Zr4
• SMILES: C1(C(C(F)(F)F)(F)F)=[O][Zr]23([O]([Cd]4([O](C(C)C)[Zr]([O]2C(C)C)([O]3C(C)C)(O1)(OC(C)C)OC(C)C)[O]=C(C(C(F)(F)F)(F)F)O[Cd]1([O](C(C)C)[Zr]23([O](C(C)C)[Zr]([O]1C(C)C)([O]2C(C)C)([O]=C(C(C(F)(F)F)(F)F)O3)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C)[O]=C(C(C(F)(F)F)(F)F)O4)C(C)C)(OC(C)C)OC(C)C
• 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: 11.121 ± 0.003 Å
• b: 11.746 ± 0.003 Å
• c: 19.154 ± 0.005 Å
• α: 73.035 ± 0.019°
• β: 77.5 ± 0.2°
• γ: 71.019 ± 0.017°
• Cell volume: 2242.5 ± 1.6 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2412
• Residual factor for significantly intense reflections: 0.1053
• Weighted residual factors for significantly intense reflections: 0.2034
• Weighted residual factors for all reflections included in the refinement: 0.2592
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No