Information card for entry 4080315

Structure parameters

• Formula: C56 H126 Cd2 N2 O20 Zr4
• Calculated formula: C56 H126 Cd2 N2 O20 Zr4
• SMILES: [N]1[Cd]234([O](C(C)C)[Zr]56([O]3(C(C)C)[Zr]([O]2C(C)C)([O]45C(C)C)([O]6C(C)C)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C)OC#[N][Cd]234([O](C(C)C)[Zr]56([O]3(C(C)C)[Zr]([O]2C(C)C)([O]45C(C)C)([O]6C(C)C)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C)OC#1
• 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: 12.9291 ± 0.0003 Å
• b: 18.7332 ± 0.0004 Å
• c: 20.9041 ± 0.0005 Å
• α: 90°
• β: 128.165 ± 0.002°
• γ: 90°
• Cell volume: 3980.74 ± 0.19 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0909
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.2296
• Weighted residual factors for all reflections included in the refinement: 0.2299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.225
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No