Information card for entry 4317330

Structure parameters

• Formula: C38 H95 Cl Co O24 Ti7
• Calculated formula: C38 H95 Cl Co O24 Ti7
• SMILES: [Co]12(Cl)[O](CC)[Ti]345(OCC)[O](CC)[Ti]67(OCC)(OCC)[O](CC)[Ti]89(OCC)(OCC)[O](CC)[Ti]%10%11(OCC)(OCC)[O](CC)[Ti]%12%13(OCC)([O]2CC)[O](CC)[Ti]2([O]3CC)(OCC)([O]1CC)O[Ti]([O]56)([O]78%10)([O]24%12)([O]%11%13)[O]9CC
• Title of publication: Single-Source Materials for Metal-Doped Titanium Oxide: Syntheses, Structures, and Properties of a Series of Heterometallic Transition-Metal Titanium Oxo Cages
• Authors of publication: Salvador Eslava; Mary McPartlin; Richard I. Thomson; Jeremy M. Rawson; Dominic S. Wright
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 11532 - 11540
• 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