Information card for entry 7131245

Structure parameters

• Formula: C42 H37 B N7 S2 Zn
• Calculated formula: C42 H37 B N7 S2 Zn
• SMILES: [Zn]12(Sc3scc(n3)c3ccccc3)[n]3n(c(C)cc3c3ccccc3)[BH](n3[n]1c(cc3C)c1ccccc1)n1[n]2c(cc1C)c1ccccc1.c1ccccc1
• 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: 16.078 ± 0.002 Å
• b: 20.118 ± 0.003 Å
• c: 23.9 ± 0.004 Å
• α: 90°
• β: 98.684 ± 0.004°
• γ: 90°
• Cell volume: 7642 ± 2 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 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: 0.1546
• Residual factor for significantly intense reflections: 0.1325
• Weighted residual factors for significantly intense reflections: 0.3099
• Weighted residual factors for all reflections included in the refinement: 0.3223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No