Information card for entry 1100769

Structure parameters

• Formula: C18 H20 B Cl N6 S2 Zn
• Calculated formula: C18 H20 B Cl N6 S2 Zn
• SMILES: [Zn]12([S]=c3n([BH](n4[n]1ccc4)n1[n]2ccc1)ccn3C(C)C)Sc1ccc(Cl)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: 20.688 ± 0.004 Å
• b: 8.5506 ± 0.0017 Å
• c: 25.364 ± 0.005 Å
• α: 90°
• β: 100.111 ± 0.004°
• γ: 90°
• Cell volume: 4417.1 ± 1.5 ų
• Cell temperature: 245 ± 2 K
• Ambient diffraction temperature: 245 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No