Information card for entry 7131240

Structure parameters

• Formula: C37 H32 B N7 S2 Zn
• Calculated formula: C37 H32 B N7 S2 Zn
• Title of publication: Masking thiol reactivity with thioamide, thiourea, and thiocarbamate-based MBPs.
• Authors of publication: Seo, Hyeonglim; Kohlbrand, Alysia J.; Stokes, Ryjul W.; Chung, Jeewon; Cohen, Seth M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 16
• Pages of publication: 2283 - 2286
• a: 16.2876 ± 0.0011 Å
• b: 12.058 ± 0.0008 Å
• c: 17.5877 ± 0.0012 Å
• α: 90°
• β: 101.437 ± 0.001°
• γ: 90°
• Cell volume: 3385.6 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0348
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No