Information card for entry 4080311

Structure parameters

• Formula: C30 H68 Cd Cl N O13 Zr2
• Calculated formula: C30 H68 Cd Cl N O13 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)(OCl(=O)(=O)=O)[N]#CCC
• 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: 9.5647 ± 0.0004 Å
• b: 12.106 ± 0.0005 Å
• c: 20.6284 ± 0.0008 Å
• α: 78.046 ± 0.003°
• β: 76.96 ± 0.003°
• γ: 68.863 ± 0.003°
• Cell volume: 2149.53 ± 0.16 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No