Information card for entry 7128154

Structure parameters

• Formula: C37 H33 B F3 N7 O2 S Zn
• Calculated formula: C37 H33 B F3 N7 O2 S Zn
• SMILES: [BH]12n3c(C)cc(c4ccccc4)[n]3[Zn]([n]3c(cc(C)n13)c1ccccc1)([n]1c(cc(C)n21)c1ccccc1)NS(=O)(=O)c1ccc(cc1)C(F)(F)F
• Title of publication: ¹⁹F-Tagged metal binding pharmacophores for NMR screening of metalloenzymes.
• Authors of publication: Prosser, Kathleen E.; Kohlbrand, Alysia J.; Seo, Hyeonglim; Kalaj, Mark; Cohen, Seth M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 40
• Pages of publication: 4934 - 4937
• a: 33.345 ± 0.004 Å
• b: 33.345 ± 0.004 Å
• c: 17.251 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 16611 ± 4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No