Information card for entry 2020626

Structure parameters

• Chemical name: Tribenzyl[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>S</i>'']hafnium(IV) benzene tetrasolvate
• Formula: C66 H79 B Hf N6 S3
• Calculated formula: C65.9994 H78.9994 B Hf N6 S3
• 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: 23.1441 ± 0.0013 Å
• b: 23.1441 ± 0.0013 Å
• c: 23.1441 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12397.1 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.1233
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.1979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No