Information card for entry 1548419

Structure parameters

• Common name: pentakis(dmso)oxotitanium(IV) triflate
• Chemical name: pentakis(dimethylsulfoxide)oxotitanium(IV) trifluoromethanesulfonate
• Formula: C12 H30 F6 O12 S7 Ti
• Calculated formula: C12 H30 F6 O12 S7 Ti
• SMILES: [Ti](=O)([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)[O]=S(C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Structure of a Hydrated Sulfonatotitanyl(IV) Complex in Aqueous Solution and the Dimethylsulfoxide Solvated Titanyl(IV) Ion in Solution and Solid State
• Authors of publication: Daniel Lundberg; Ingmar Persson
• Journal of publication: Journal of Solution Chemistry
• Year of publication: 2017
• Journal volume: 46
• Pages of publication: 476 - 487
• a: 10.198 ± 0.005 Å
• b: 13.495 ± 0.006 Å
• c: 13.797 ± 0.006 Å
• α: 99.002 ± 0.009°
• β: 110.814 ± 0.008°
• γ: 110.231 ± 0.008°
• Cell volume: 1578.6 ± 1.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0856
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.2031
• Weighted residual factors for all reflections included in the refinement: 0.2216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No