Information card for entry 7010308

Structure parameters

• Formula: C33 H27 B N6 S4 Zn
• Calculated formula: C33 H27 B N6 S4 Zn
• SMILES: [Zn]12([S]=c3n(ccn3c3ccccc3)[BH](n3c(=[S]1)n(cc3)c1ccccc1)n1c(=[S]2)n(cc1)c1ccccc1)Sc1ccccc1
• Title of publication: A zinc thiolate species which mimics aspects of the chemistry of the Ada repair protein and matrix metalloproteinases: the synthesis, structure and reactivity of the tris(2-mercapto-1-phenylimidazolyl)hydroborato complex [TmPh]ZnSPh †
• Authors of publication: Bridgewater, Brian M.; Fillebeen, Tauqir; Friesner, Richard A.; Parkin, Gerard
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 24
• Pages of publication: 4494
• a: 9.984 ± 0.001 Å
• b: 10.0007 ± 0.001 Å
• c: 17.7216 ± 0.0016 Å
• α: 80.44 ± 0.002°
• β: 78.784 ± 0.002°
• γ: 67.801 ± 0.002°
• Cell volume: 1598.6 ± 0.3 ų
• Cell temperature: 238 ± 2 K
• Ambient diffraction temperature: 238 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1365
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No