Information card for entry 7131243

Structure parameters

• Formula: C38 H35 B N8 S Zn
• Calculated formula: C38 H35 B N8 S Zn
• SMILES: [Zn]12(Sc3nc4c(n3C)cccc4)[n]3n(c(C)cc3c3ccccc3)[BH](n3[n]1c(cc3C)c1ccccc1)n1[n]2c(cc1C)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: 13.2565 ± 0.001 Å
• b: 16.8902 ± 0.0011 Å
• c: 16.1386 ± 0.0013 Å
• α: 90°
• β: 107.479 ± 0.002°
• γ: 90°
• Cell volume: 3446.7 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No