Information card for entry 7111023

Structure parameters

• Formula: C15 H24 B F4 I N4 S Zn
• Calculated formula: C13.3333 H21.3333 B0.888889 F3.55556 I0.888889 N3.55556 S0.888889 Zn0.888889
• 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: 9.752 ± 0.002 Å
• b: 19.758 ± 0.003 Å
• c: 22.963 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4424.5 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1159
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for all reflections: 0.22
• Weighted residual factors for significantly intense reflections: 0.1607
• Goodness-of-fit parameter for all reflections: 0.98
• Goodness-of-fit parameter for significantly intense reflections: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No