Information card for entry 4309962

Structure parameters

• Formula: C34 H39 B N6 O S4 Zn
• Calculated formula: C34 H39 B N6 O S4 Zn
• SMILES: [Zn]12([S]=c3n(ccn3c3c(cccc3C)C)[BH](n3c(=[S]2)n(c2c(C)cccc2C)cc3)n2c(=[S]1)n(c1c(cccc1C)C)cc2)S.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: 10.731 ± 0.003 Å
• b: 11.493 ± 0.003 Å
• c: 28.971 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3573 ± 1.6 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No