Information card for entry 4320021

Structure parameters

• Chemical name: [Tris(tert-butyl-thioimidazolyl)borato-zinc-chloride]
• Formula: C23 H37 B Cl N7 S3 Zn
• Calculated formula: C22 H34 B Cl N6.5 S3 Zn
• SMILES: [Zn]12([S]=c3n(ccn3[BH](n3c(=[S]1)n(cc3)C(C)(C)C)n1c(=[S]2)n(cc1)C(C)(C)C)C(C)(C)C)Cl.C(C)#N
• 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: 35.322 ± 0.002 Å
• b: 35.523 ± 0.002 Å
• c: 9.5404 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11970.8 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No