Information card for entry 4309961

Structure parameters

• Formula: C44 H73 B2 Cl N12 O4 S7 Zn2
• Calculated formula: C44 H73 B2 Cl N12 O4 S7 Zn2
• SMILES: [Zn]12([S]=c3n([BH](n4c(=[S]1)n(cc4)C(C)(C)C)n1c(=[S]2)n(cc1)C(C)(C)C)ccn3C(C)(C)C)[S]([Zn]12[S]=c3n([BH](n4c(=[S]1)n(cc4)C(C)(C)C)n1c(=[S]2)n(cc1)C(C)(C)C)ccn3C(C)(C)C)CC.Cl(=O)(=O)(=O)[O-]
• 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: 10.865 ± 0.003 Å
• b: 17.411 ± 0.005 Å
• c: 17.756 ± 0.005 Å
• α: 92.114 ± 0.005°
• β: 101.344 ± 0.005°
• γ: 91.189 ± 0.005°
• Cell volume: 3289.7 ± 1.6 ų
• Cell temperature: 454 ± 2 K
• Ambient diffraction temperature: 454 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2725
• Residual factor for significantly intense reflections: 0.1451
• Weighted residual factors for significantly intense reflections: 0.3478
• Weighted residual factors for all reflections included in the refinement: 0.4519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No