Information card for entry 4309954

Structure parameters

• Formula: C44 H47 B N8 S4 Zn
• Calculated formula: C44 H47 B N8 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)SCc1ccccc1.N#CC.C(#N)C
• 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: 9.597 ± 0.013 Å
• b: 14.802 ± 0.019 Å
• c: 17.02 ± 0.02 Å
• α: 74.16 ± 0.02°
• β: 78.86 ± 0.02°
• γ: 76.81 ± 0.02°
• Cell volume: 2242 ± 5 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 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: 0.2364
• Residual factor for significantly intense reflections: 0.1072
• Weighted residual factors for significantly intense reflections: 0.2467
• Weighted residual factors for all reflections included in the refinement: 0.2937
• Goodness-of-fit parameter for all reflections included in the refinement: 0.819
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No