Information card for entry 7132052

Structure parameters

• Chemical name: gallium tris-naladixate
• Formula: C38 H39 Ga N6 O10 S
• Calculated formula: C38 H39 Ga N6 O10 S
• SMILES: [Ga]123([O]=C4c5c(N(C=C4C(=O)O2)CC)nc(cc5)C)([O]=C2C(=CN(c4nc(ccc24)C)CC)C(=O)O1)OC(=O)C1C(=[O]3)c2c(N(C=1)CC)nc(cc2)C.S(=O)(C)C
• Title of publication: Gallium reactivates 1st and 2nd generation quinolone antibiotics towards drug-resistantKlebsiella pneumoniae
• Authors of publication: Sultana, Tania; Duffin, Rebekah. N.; Blair, Victoria L.; Andrews, Philip Craig
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 9.57906 ± 0.00015 Å
• b: 12.08921 ± 0.00018 Å
• c: 16.5051 ± 0.0002 Å
• α: 79.9703 ± 0.0012°
• β: 77.8647 ± 0.0013°
• γ: 86.5916 ± 0.0012°
• Cell volume: 1839.56 ± 0.05 ų
• Cell temperature: 122.98 ± 0.1 K
• Ambient diffraction temperature: 123.15 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: 0.0477
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No