Information card for entry 4103996

Structure parameters

• Formula: C22 H37 Cu F6 N4 O2 P
• Calculated formula: C22 H37 Cu F6 N4 O2 P
• SMILES: C1C[N]2(CCC[N]34CC[N]5(CCC[N]1(CC3)[Cu]245OC(=O)C)C)Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Binding Optimization through Coordination Chemistry: CXCR4 Chemokine Receptor Antagonists from Ultrarigid Metal Complexes
• Authors of publication: Abid Khan; Gary Nicholson; John Greenman; Leigh Madden; Graeme McRobbie; Christophe Pannecouque; Erik De Clercq; Robert Ullom; Danny L. Maples; Randall D. Maples; Jon D. Silversides; Timothy J. Hubin; Stephen J. Archibald
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 3416 - 3417
• a: 13.178 ± 0.002 Å
• b: 9.9503 ± 0.0012 Å
• c: 19.912 ± 0.003 Å
• α: 90°
• β: 101.548 ± 0.013°
• γ: 90°
• Cell volume: 2558.1 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1239
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 0.736
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No