Information card for entry 7111024

Structure parameters

• Formula: C17 H24 B0.5 F2 N4 O3.5 S Zn
• Calculated formula: C17.03 H24 B0.5 F2 N4 O3.5 S Zn
• Title of publication: Methylation of (2-methylethanethiol-bis-3,5-dimethylpyrazolyl)methane zinc complexes and coordination of the resulting thioether: relevance to zinc-containing alkyl transfer enzymes
• Authors of publication: Hammes, Brian S.; Carrano, Carl J.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 17
• Pages of publication: 1635
• a: 17.674 ± 0.005 Å
• b: 17.674 ± 0.005 Å
• c: 15.531 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4201.5 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections: 0.2508
• Weighted residual factors for significantly intense reflections: 0.2119
• Goodness-of-fit parameter for all reflections: 0.99
• Goodness-of-fit parameter for significantly intense reflections: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No