Information card for entry 4121583

Structure parameters

• Formula: C24 H20 Au F3 N6 O3 S
• Calculated formula: C24 H20 Au F3 N6 O3 S
• SMILES: [Au]123n4c5ccc4C=[N]1CC(C[N]2=Cc1n3c(cc1)c1nc2ccccc2nc51)(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Gold(III) Macrocycles: Nucleotide-Specific Unconventional Catalytic Inhibitors of Human Topoisomerase I.
• Authors of publication: Akerman, Kate J.; Fagenson, Alexander M.; Cyril, Vidusha; Taylor, Michael; Muller, Mark T.; Akerman, Matthew P.; Munro, Orde Q.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 15
• Pages of publication: 5670
• a: 17.092 ± 0.005 Å
• b: 25.52 ± 0.005 Å
• c: 13.625 ± 0.005 Å
• α: 90°
• β: 119.057 ± 0.005°
• γ: 90°
• Cell volume: 5195 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No