Information card for entry 4320022

Structure parameters

• Common name: [Tris(tert-butyl-thioimidazolyl)borato-zinc-fluoride]
• Formula: C21 H34 B F N6 S3 Zn
• Calculated formula: C21 H34 B F N6 S3 Zn
• SMILES: [BH]12N3C(N(C=C3)C(C)(C)C)=[S][Zn](F)([S]=C3N1C=CN3C(C)(C)C)[S]=C1N2C=CN1C(C)(C)C
• 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: 11.5153 ± 0.0016 Å
• b: 11.5153 ± 0.0016 Å
• c: 37.362 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4290.5 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.2129
• Residual factor for significantly intense reflections: 0.1453
• Weighted residual factors for significantly intense reflections: 0.3321
• Weighted residual factors for all reflections included in the refinement: 0.3812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No