Information card for entry 2020624

Structure parameters

• Chemical name: [Bis(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>]dichlorido(η^5^-cyclopentadienyl)zirconium(IV)
• Formula: C19 H29 B Cl2 N4 S2 Zr
• Calculated formula: C19 H29 B Cl2 N4 S2 Zr
• SMILES: [Zr]12345(Cl)(Cl)([S]=C6N([BH2]N7C(=[S]1)N(C=C7)C(C)(C)C)C=CN6C(C)(C)C)[cH]1[cH]2[cH]3[cH]4[cH]51
• 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: 10.202 ± 0.003 Å
• b: 18.21 ± 0.006 Å
• c: 13.356 ± 0.004 Å
• α: 90°
• β: 90.814 ± 0.005°
• γ: 90°
• Cell volume: 2481 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No