Information card for entry 4325403

Structure parameters

• Formula: C36 H90 Cl2 Co O23 Ti7
• Calculated formula: C36 H90 Cl2 Co O23 Ti7
• SMILES: [Ti]123([O]45[Ti]6([O]7[Ti]89([O]%10%11[Ti]%12%13([O]9CC)(OCC)[O]([Co](Cl)([O]8CC)[O]([Ti]8%10([O]([Ti]4(Cl)([O]8CC)(OCC)[O]2CC)[Ti]57%11([O]3CC)O%13)([O]%12CC)OCC)CC)CC)([O]6CC)OCC)([O]1CC)(OCC)OCC)(OCC)OCC
• 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: 12.322 ± 0.0004 Å
• b: 13.5953 ± 0.0004 Å
• c: 19.3999 ± 0.0007 Å
• α: 80.403 ± 0.002°
• β: 82.37 ± 0.002°
• γ: 70.819 ± 0.002°
• Cell volume: 3015.89 ± 0.18 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: 0.0909
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No