Information card for entry 7128153

Structure parameters

• Formula: C40 H38 B N7 O2 S Zn
• Calculated formula: C40 H38 B N7 O2 S Zn
• 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: 12.5509 ± 0.0014 Å
• b: 12.1199 ± 0.0012 Å
• c: 23.821 ± 0.003 Å
• α: 90°
• β: 96.616 ± 0.004°
• γ: 90°
• Cell volume: 3599.4 ± 0.7 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 7
• 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: 0.0866
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No