Information card for entry 4517505

Structure parameters

• Formula: C5 H4 Au Cl2 N3 O
• Calculated formula: C5 H4 Au Cl2 N3 O
• SMILES: [Au]1(Cl)(Cl)[n]2c(cncc2)C(=O)N1
• 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: 6.6857 ± 0.001 Å
• b: 7.2848 ± 0.0011 Å
• c: 8.9057 ± 0.0013 Å
• α: 94.664 ± 0.002°
• β: 106.878 ± 0.002°
• γ: 91.649 ± 0.002°
• Cell volume: 413.06 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 295.5 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0175
• Residual factor for significantly intense reflections: 0.0174
• Weighted residual factors for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections included in the refinement: 0.0426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No