Information card for entry 7010108

Structure parameters

• Formula: C54 H36 F35 N3 S7 Ti
• Calculated formula: C54 H36 F35 N3 S7 Ti
• SMILES: [Ti](Sc1c(F)c(F)c(F)c(F)c1F)(Sc1c(F)c(F)c(F)c(F)c1F)(Sc1c(F)c(F)c(F)c(F)c1F)(Sc1c(F)c(F)c(F)c(F)c1F)Sc1c(F)c(F)c(F)c(F)c1F.[S-]c1c(F)c(F)c(F)c(F)c1F.[S-]c1c(F)c(F)c(F)c(F)c1F.[NH2+](CC)CC.[NH2+](CC)CC.[NH2+](CC)CC
• Title of publication: Synthesis and structural characterisation of titanium(IV) thiolate compounds
• Authors of publication: Carmalt, Claire J.; Dinnage, Christopher W.; Parkin, Ivan P.; White, Andrew J. P.; Williams, David J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 20
• Pages of publication: 3500
• a: 9.9531 ± 0.0009 Å
• b: 31.429 ± 0.002 Å
• c: 21.014 ± 0.002 Å
• α: 90°
• β: 91.577 ± 0.008°
• γ: 90°
• Cell volume: 6571 ± 1 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections: 0.1477
• Weighted residual factors for significantly intense reflections: 0.1227
• Goodness-of-fit parameter for all reflections: 1.041
• Goodness-of-fit parameter for significantly intense reflections: 1.111
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No