Information card for entry 7044328

Structure parameters

• Formula: C86 H64 N12 O30 S2 Ti6
• Calculated formula: C86 H64 N12 O30 S2 Ti6
• Title of publication: Two Titanium(IV)-Oxo-Clusters: Synthesis, Structures, Character-ization and Recycling Catalytic Activity in Oxygenation of Sulfide
• Authors of publication: Zhu, Long-Guan; Wu, Rong-Hui; Guo, Ming; Yu, Mingxin
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 25.875 ± 0.004 Å
• b: 29.103 ± 0.002 Å
• c: 23.05 ± 0.002 Å
• α: 90°
• β: 121.355 ± 0.018°
• γ: 90°
• Cell volume: 14823 ± 4 ų
• Cell temperature: 170.5 K
• Ambient diffraction temperature: 170.5 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2302
• Residual factor for significantly intense reflections: 0.1731
• Weighted residual factors for significantly intense reflections: 0.4903
• Weighted residual factors for all reflections included in the refinement: 0.5218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.831
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No