Information card for entry 4309957

Structure parameters

• Formula: C39 H38 B N7 O2 S4 Zn
• Calculated formula: C39 H38 B N7 O2 S4 Zn
• SMILES: [Zn]12([S]=c3n(c4c(cccc4C)C)ccn3[BH](n3ccn(c3=[S]1)c1c(cccc1C)C)n1ccn(c1=[S]2)c1c(cccc1C)C)Sc1ccc(N(=O)=O)cc1
• 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: 9.7794 ± 0.0017 Å
• b: 32.709 ± 0.006 Å
• c: 13.584 ± 0.002 Å
• α: 90°
• β: 102.445 ± 0.007°
• γ: 90°
• Cell volume: 4243.1 ± 1.2 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• 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: 0.1043
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No