Information card for entry 4309953

Structure parameters

• Common name: S3ZnSEt
• Formula: C38 H51 B N6 O3 S4 Zn
• Calculated formula: C38 H51 B N6 O3 S4 Zn
• SMILES: [Zn]12([S]=c3n(ccn3[BH](n3c(=[S]1)n(cc3)c1c(cccc1C)C)n1c(=[S]2)n(cc1)c1c(cccc1C)C)c1c(cccc1C)C)SCC.OC.OC.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: 13.335 ± 0.002 Å
• b: 17.244 ± 0.003 Å
• c: 36.902 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8486 ± 2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No