Information card for entry 1551093

Structure parameters

• Formula: C105 H77 Br Cu3 F9 N15 O12
• Calculated formula: C105 H77 Br Cu3 F9 N15 O12
• SMILES: c12ccc(cc1)C[N]1=Cc3cccc4C=[N]5Cc6ccc(cc6)OCc6cc7c8cc9COc%10ccc(cc%10)C[N]%10=Cc%11cccc%12C=[N]%13[Cu]%14%10([n]%11%12)(OC(=O)C(F)(F)F)[n]%10c(cc(COc%11ccc(C[N]%12=Cc%15cccc%16C=[N](Cc%17ccc(cc%17)OCc%17cc[n]%18c(c%19cc(COc%20ccc(C%13)cc%20)cc[n]%19[Cu]15%18([n]34)OC(=O)C(F)(F)F)c%17)[Cu]%12([n]7cc6)([n]8cc9)([n]%15%16)OC(=O)C(F)(F)F)cc%11)cc%10)c1cc(cc[n]%141)CO2.[Br-]
• Title of publication: Potent and selective in vitro and in vivo antiproliferative effects of metal–organic trefoil knots
• Authors of publication: Benyettou, Farah; Prakasam, Thirumurugan; Ramdas Nair, Anjana; Witzel, Ini-Isabee; Alhashimi, Marwa; Skorjanc, Tina; Olsen, John-Carl; Sadler, Kirsten C.; Trabolsi, Ali
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 15.8225 ± 0.0007 Å
• b: 19.4848 ± 0.0009 Å
• c: 21.1157 ± 0.001 Å
• α: 70.092 ± 0.003°
• β: 81.078 ± 0.003°
• γ: 72.501 ± 0.002°
• Cell volume: 5827.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1278
• Residual factor for significantly intense reflections: 0.1101
• Weighted residual factors for significantly intense reflections: 0.3088
• Weighted residual factors for all reflections included in the refinement: 0.3225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.364
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No