Information card for entry 1100764

Structure parameters

• Formula: C60 H92 B4 N24 S8 Zn4
• Calculated formula: C60 H92 B4 N24 S8 Zn4
• SMILES: [Zn]12([S]=C3N(C=CN3C(C)(C)C)[BH](N3[N]1=CC=C3)N1[N]2=CC=C1)SCC
• Title of publication: Zinc-Thiolate Complexes of the Bis(pyrazolyl)(thioimidazolyl)hydroborate Tripods for the Modeling of Thiolate Alkylating Enzymes
• Authors of publication: Mian Ji; Boumahdi Benkmil; Heinrich Vahrenkamp
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Journal issue: 10
• Pages of publication: 3518 - 3523
• a: 10.1 ± 0.019 Å
• b: 13.8 ± 0.03 Å
• c: 14.71 ± 0.03 Å
• α: 90°
• β: 103.45 ± 0.03°
• γ: 90°
• Cell volume: 1994 ± 7 ų
• Cell temperature: 245 ± 2 K
• Ambient diffraction temperature: 245 ± 2 K
• Number of distinct elements: 6
• 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: 0.1094
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 0.604
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No