Information card for entry 4080313

Structure parameters

• Formula: C56 H112 Cd2 F12 O24 Zr4
• Calculated formula: C56 H112 Cd2 F12 O24 Zr4
• SMILES: FC(C1=[O][Cd]2([O](C(C)C)[Zr]34([O](C(C)C)[Zr]([O]2C(C)C)([O]3C(C)C)(OC(C)C)(OC(C)C)OC(=[O]4)C(F)(F)F)(OC(C)C)OC(C)C)OC(C(F)(F)F)=[O][Cd]2([O](C(C)C)[Zr]34([O](C(C)C)[Zr]([O]2C(C)C)([O]3C(C)C)(OC(C)C)(OC(C)C)[O]=C(O4)C(F)(F)F)(OC(C)C)OC(C)C)O1)(F)F
• 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: 20.2917 ± 0.0004 Å
• b: 20.1932 ± 0.0004 Å
• c: 21.6979 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8890.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1154
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No