Information card for entry 4320027

Structure parameters

• Common name: [Tris(tert-butyl-thioimidazolyl)borato-zinc-p-nitrophenolate]
• Chemical name: Y
• Formula: C44 H47 B N8 O3.5 S3 Zn
• Calculated formula: C44 H47 B N8 O3.5 S3 Zn
• 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: 11.2606 ± 0.0006 Å
• b: 14.4658 ± 0.0008 Å
• c: 15.7714 ± 0.0008 Å
• α: 66.962 ± 0.001°
• β: 72.325 ± 0.001°
• γ: 84.864 ± 0.001°
• Cell volume: 2251.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No