Information card for entry 1100765

Structure parameters

• Formula: C20 H25 B N6 S2 Zn
• Calculated formula: C20 H25 B N6 S2 Zn
• SMILES: [Zn]12([S]=c3n(ccn3C(C)(C)C)[BH](n3[n]1ccc3)n1[n]2ccc1)Sc1ccc(C)cc1
• 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: 9.392 ± 0.004 Å
• b: 12.838 ± 0.005 Å
• c: 19.134 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2307.1 ± 1.6 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 6
• 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: 0.0451
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No