Information card for entry 7128152

Structure parameters

• Chemical name: [Zn(hydrotris(5,3-Methylphenylpyrazolyl)borate)(5-fluoropicolinic acid)]
• Formula: C36 H31 B F N7 O2 Zn
• Calculated formula: C36 H31 B F N7 O2 Zn
• SMILES: [BH]12n3c(C)cc([n]3[Zn]3(OC(=O)c4[n]3cc(F)cc4)([n]3n1c(C)cc3c1ccccc1)[n]1n2c(C)cc1c1ccccc1)c1ccccc1
• 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: 11.6354 ± 0.0009 Å
• b: 11.6529 ± 0.0009 Å
• c: 11.9411 ± 0.0009 Å
• α: 87.746 ± 0.002°
• β: 83.905 ± 0.001°
• γ: 89.123 ± 0.001°
• Cell volume: 1608.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No