Information card for entry 4320025

Structure parameters

• Chemical name: [{Tris(tert-butyl-thioimidazolyl)borato}zinc-perchlorate]
• Formula: C21 H34 B Cl N6 O4 S3 Zn
• Calculated formula: C21 H34 B Cl N6 O4 S3 Zn
• SMILES: [Zn]12([S]=c3n([BH](n4c(=[S]1)n(cc4)C(C)(C)C)n1c(=[S]2)n(cc1)C(C)(C)C)ccn3C(C)(C)C)OCl(=O)(=O)=O
• Title of publication: Sulfur-Rich Zinc Chemistry: New Tris(thioimidazolyl)hydroborate Ligands and Their Zinc Complex Chemistry Related to the Structure and Function of Alcohol Dehydrogenase
• Authors of publication: Markus Tesmer; Mouhai Shu; Heinrich Vahrenkamp
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 4022 - 4029
• a: 11.031 ± 0.002 Å
• b: 16.314 ± 0.003 Å
• c: 16.093 ± 0.003 Å
• α: 90°
• β: 90.28 ± 0.03°
• γ: 90°
• Cell volume: 2896.1 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0715
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No