Information card for entry 2020622

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>]zirconium(IV) benzene hemisolvate
• Formula: C29 H42 B Cl2 N6 S3 Zr
• Calculated formula: C29 H42 B Cl2 N6 S3 Zr
• SMILES: [BH]1(N2C(=[S][Zr]3456([S]=C7N1C=CN7C(C)(C)C)([cH]1[cH]3[cH]4[cH]5[cH]61)(Cl)Cl)N(C=C2)C(C)(C)C)N1C(=S)N(C=C1)C(C)(C)C.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: 14.761 ± 0.003 Å
• b: 11.358 ± 0.002 Å
• c: 20.73 ± 0.004 Å
• α: 90°
• β: 102.13 ± 0.003°
• γ: 90°
• Cell volume: 3397.9 ± 1.1 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.1456
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No