Information card for entry 7131244

Structure parameters

• Formula: C50 H44 B N5 S Zn
• Calculated formula: C50 H44 B N5 S Zn
• SMILES: [Zn]123(Sc4[nH]c5c(c4)cccc5)[N](Cc4[n]1cccc4)(Cc1[n]2cccc1)Cc1[n]3cccc1.c1(ccccc1)[B-](c1ccccc1)(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: 11.7128 ± 0.0007 Å
• b: 9.8315 ± 0.0005 Å
• c: 35.78 ± 0.002 Å
• α: 90°
• β: 95.106 ± 0.002°
• γ: 90°
• Cell volume: 4103.9 ± 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: 0.0574
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No