Information card for entry 7048808

Structure parameters

• Formula: C27 H43 F6 N4 Ni O4 P
• Calculated formula: C27 H43 F6 N4 Ni O4 P
• Title of publication: Acetate as a model for aspartate-based CXCR4 chemokine receptor binding of cobalt and nickel complexes of cross-bridged tetraazamacrocycles.
• Authors of publication: Cain, Amy N.; Carder Freeman, TaRynn N; Roewe, Kimberly D.; Cockriel, David L.; Hasley, Travis R.; Maples, Randall D.; Allbritton, Elisabeth M. A.; D'Huys, Thomas; van Loy, Tom; Burke, Benjamin P.; Prior, Timothy J.; Schols, Dominique; Archibald, Stephen J.; Hubin, Timothy J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 8
• Pages of publication: 2785 - 2801
• a: 18.148 ± 0.0018 Å
• b: 9.4592 ± 0.0008 Å
• c: 20.795 ± 0.002 Å
• α: 90°
• β: 119.919 ± 0.007°
• γ: 90°
• Cell volume: 3094 ± 0.5 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: 0.0585
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No