Information card for entry 4325402

Structure parameters

• Formula: C38 H95 Cl Co O24 Ti7
• Calculated formula: C38 H95 Cl Co O24 Ti7
• SMILES: [Co]12(Cl)[O]([Ti]345([O]6[Ti]7([O]89[Ti]%10(OCC)(OCC)([O]7CC)[O]([Ti]78([O]8[Ti]%11([O]%123[Ti]([O]5CC)(OCC)([O]1CC)([O]%11CC)O[Ti]698%12[O]%10CC)(OCC)([O]2CC)[O]7CC)(OCC)OCC)CC)(OCC)(OCC)[O]4CC)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: 12.0624 ± 0.0001 Å
• b: 13.6868 ± 0.0001 Å
• c: 20.1758 ± 0.0003 Å
• α: 77.1 ± 0.001°
• β: 87.298 ± 0.001°
• γ: 72.081 ± 0.001°
• Cell volume: 3088.54 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No