Information card for entry 2020625

Structure parameters

• Chemical name: (1-<i>tert</i>-butyl-2,3-dihydro-1<i>H</i>-imidazole-2-thione-κ<i>S</i>)(1-<i>tert</i>-butyl-2-sulfanylidene-1<i>H</i>-imidazol-3-ido-κ^2^<i>N</i>^3^,<i>S</i>)dichlorido(η^5^-cyclopentadienyl)zirconium(IV) benzene monosolvate
• Formula: C25 H34 Cl2 N4 S2 Zr
• Calculated formula: C25 H34 Cl2 N4 S2 Zr
• SMILES: [Zr]12345(Cl)(Cl)([S]=C6NC=CN6C(C)(C)C)(Sc6[n]1ccn6C(C)(C)C)[cH]1[cH]5[cH]4[cH]3[cH]21.c1ccccc1
• 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: 10.5741 ± 0.0017 Å
• b: 10.7222 ± 0.0017 Å
• c: 14.246 ± 0.004 Å
• α: 93.93 ± 0.003°
• β: 92.094 ± 0.003°
• γ: 118.274 ± 0.002°
• Cell volume: 1414.7 ± 0.5 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0941
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No