Information card for entry 4113412

Structure parameters

• Formula: C23 H32 B F4 N5 O S2 Zn
• Calculated formula: C23 H32 B F4 N5 O S2 Zn
• Title of publication: Control of Thiolate Nucleophilicity and Specificity in Zinc Metalloproteins by Hydrogen Bonding: Lessons from Model Compound Studies
• Authors of publication: Jennifer N. Smith; Zahida Shirin; Carl J. Carrano
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 868 - 869
• a: 13.78 ± 0.002 Å
• b: 13.386 ± 0.002 Å
• c: 15.197 ± 0.002 Å
• α: 90°
• β: 91.05°
• γ: 90°
• Cell volume: 2802.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2045
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections: 0.1766
• Weighted residual factors for significantly intense reflections: 0.1156
• Goodness-of-fit parameter for all reflections: 1.031
• Goodness-of-fit parameter for significantly intense reflections: 1.201
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No