Information card for entry 4325407

Structure parameters

• Formula: C30 H75 Cl O16 Zn Zr4
• Calculated formula: C30 H75 Cl O16 Zn Zr4
• SMILES: [Zn]12(Cl)[O]([Zr]34([O]56[Zr]7(OCC)(OCC)([O]([Zr]5(OCC)(OCC)([O]3CC)[O]([Zr]6(OCC)([O]7CC)([O]4CC)[O]2CC)CC)CC)[O]1CC)(OCC)OCC)CC
• Title of publication: Extending the Family of Titanium Heterometallic-oxo-alkoxy Cages
• Authors of publication: Salvador Eslava; Benjamin P. R. Goodwill; Mary McPartlin; Dominic S. Wright
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 5655 - 5662
• a: 22.1264 ± 0.0003 Å
• b: 11.2806 ± 0.0002 Å
• c: 22.5715 ± 0.0004 Å
• α: 90°
• β: 117.79 ± 0.001°
• γ: 90°
• Cell volume: 4984.03 ± 0.15 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1718
• Residual factor for significantly intense reflections: 0.1567
• Weighted residual factors for significantly intense reflections: 0.4262
• Weighted residual factors for all reflections included in the refinement: 0.4418
• Goodness-of-fit parameter for all reflections included in the refinement: 3.555
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No