Information card for entry 4080312

Structure parameters

• Formula: C54 H126 Cd2 Cl2 O26 Zr4
• Calculated formula: C54 H126 Cd2 Cl2 O26 Zr4
• SMILES: [O]1(C(C)C)[Cd]234([O]5(C(C)C)[Zr]61([O]2(C(C)C)[Zr]5([O]6C(C)C)(OC(C)C)([O]3C(C)C)OC(C)C)(OC(C)C)OC(C)C)OCl(=[O][Cd]123([O](C(C)C)[Zr]56([O]2(C(C)C)[Zr]([O]1C(C)C)([O]35C(C)C)([O]6C(C)C)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C)OCl(=[O]4)(=O)=O)(=O)=O
• 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: 12.4431 ± 0.0013 Å
• b: 19.527 ± 0.0017 Å
• c: 21.303 ± 0.002 Å
• α: 90°
• β: 125.021 ± 0.007°
• γ: 90°
• Cell volume: 4238.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0947
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No