Information card for entry 1100767

Structure parameters

• Formula: C19 H22 B Cl N6 S2 Zn
• Calculated formula: C19 H22 B Cl N6 S2 Zn
• 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: 10.103 ± 0.0017 Å
• b: 23.398 ± 0.004 Å
• c: 10.1354 ± 0.0017 Å
• α: 90°
• β: 103.741 ± 0.003°
• γ: 90°
• Cell volume: 2327.3 ± 0.7 ų
• Cell temperature: 499 ± 2 K
• Ambient diffraction temperature: 499 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1100766
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No