Information card for entry 4121584

Structure parameters

• Chemical name: (12,13,14,15-tetrahydro-6,9:18,21-diepimino[1,6]diazacycloctadecino[12,13-b]- quinoxalinato]gold(III) hexafluorophosphate(V) mono(acetonitrile) solvate
• Formula: C24 H21 Au F6 N7 P
• Calculated formula: C24 H21 Au F6 N7 P
• SMILES: [Au]123n4c5ccc4C=[N]1CCCC[N]2=Cc1n3c(cc1)c1nc2ccccc2nc51.[P](F)(F)(F)(F)(F)[F-].N#CC
• 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: 43.9022 ± 0.0011 Å
• b: 6.7597 ± 0.0002 Å
• c: 48.8964 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14510.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No