Information card for entry 4309955

Structure parameters

• Formula: C41 H52 B N7 O3 S4 Zn
• Calculated formula: C41 H52 B N7 O3 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)SCCNC(=O)OC(C)(C)C.OC
• 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: 9.4395 ± 0.0017 Å
• b: 15.564 ± 0.003 Å
• c: 16.234 ± 0.003 Å
• α: 75.993 ± 0.004°
• β: 83.827 ± 0.004°
• γ: 80.03 ± 0.004°
• Cell volume: 2273.8 ± 0.7 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1817
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1994
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No