Information card for entry 2020623

Structure parameters

• Chemical name: Dichlorido(η^5^-cyclopentadienyl)[tris(1-<i>tert</i>-butyl-2-sulfanylidene-2,3-dihydro-1<i>H</i>-imidazol-3-yl)borato-κ^3^<i>S</i>,<i>S</i>',<i>H</i>]titanium(IV) benzene hemisolvate
• Formula: C29 H42 B Cl2 N6 S3 Ti
• Calculated formula: C29 H42 B Cl2 N6 S3 Ti
• Title of publication: Molecular structures of tris(1-<i>tert</i>-butyl-2-mercaptoimidazolyl)hydroborate complexes of titanium, zirconium and hafnium
• Authors of publication: Rong, Yi; Sambade, David; Parkin, Gerard
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 806 - 812
• a: 14.72 ± 0.007 Å
• b: 11.327 ± 0.005 Å
• c: 20.422 ± 0.01 Å
• α: 90°
• β: 102.593 ± 0.007°
• γ: 90°
• Cell volume: 3323 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1719
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 0.678
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No