Information card for entry 4517504

Structure parameters

• Formula: C24 H22 Au F3 N3 O5 P S
• Calculated formula: C24 H22 Au F3 N3 O5 P S
• SMILES: [Au]([P](c1ccccc1)(c1ccccc1)c1ccccc1)[n]1cc(ncc1)C(=O)N.FC(F)(S(=O)(=O)[O-])F.O
• Title of publication: Enhanced Bactericidal Effects of Pyrazinamide Toward Mycobacterium smegmatis and Mycobacterium tuberculosis upon Conjugation to a {Au(I)-triphenylphosphine}+ Moiety
• Authors of publication: Stenger-Smith, Jenny; Kamariza, Mireille; Chakraborty, Indranil; Ouattara, Ramatoulaye; Bertozzi, Carolyn R.; Mascharak, Pradip K.
• Journal of publication: ACS Omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 6826 - 6833
• a: 7.0334 ± 0.001 Å
• b: 12.6524 ± 0.0016 Å
• c: 15.688 ± 0.002 Å
• α: 79.435 ± 0.004°
• β: 81.214 ± 0.005°
• γ: 89.464 ± 0.004°
• Cell volume: 1356 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No