Information card for entry 4309959

Structure parameters

• Formula: C40 H36 B Cl2 F5 N6 S4 Zn
• Calculated formula: C40 H36 B Cl2 F5 N6 S4 Zn
• SMILES: [Zn]12([S]=c3n([BH](n4ccn(c4=[S]1)c1c(cccc1C)C)n1ccn(c1=[S]2)c1c(cccc1C)C)ccn3c1c(cccc1C)C)Sc1c(F)c(F)c(F)c(F)c1F.C(Cl)Cl
• Title of publication: Tris(thioimidazolyl)borate-Zinc-Thiolate Complexes for the Modeling of Biological Thiolate Alkylations
• Authors of publication: Mohamed M. Ibrahim; Jan Seebacher; Gunther Steinfeld; Heinrich Vahrenkamp
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8531 - 8538
• a: 12.5549 ± 0.0017 Å
• b: 19.139 ± 0.003 Å
• c: 19.16 ± 0.003 Å
• α: 90°
• β: 98.856 ± 0.003°
• γ: 90°
• Cell volume: 4549 ± 1.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2595
• Residual factor for significantly intense reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.2402
• Weighted residual factors for all reflections included in the refinement: 0.3181
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No