Information card for entry 4325404

Structure parameters

• Formula: C36 H90 Cl2 Fe O23 Ti7
• Calculated formula: C36 H90 Cl2 Fe O23 Ti7
• SMILES: Cl[Fe]12[O]([Ti]345([O]6[Ti]7([O]89[Ti]%10(OCC)(OCC)([O]7CC)[O]([Ti]78(Cl)([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)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: 12.3502 ± 0.0005 Å
• b: 13.7057 ± 0.0005 Å
• c: 19.6221 ± 0.0009 Å
• α: 79.843 ± 0.002°
• β: 82.852 ± 0.002°
• γ: 70.308 ± 0.002°
• Cell volume: 3070.6 ± 0.2 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: 0.1115
• Residual factor for significantly intense reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.246
• Weighted residual factors for all reflections included in the refinement: 0.2644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No