Information card for entry 7020262

Structure parameters

• Formula: C29 H45 F6 N4 Ni O4 P
• Calculated formula: C29 H45 F6 N4 Ni O4 P
• SMILES: [Ni]123([N]4(CC[N]51CCC[N]3(CC[N]2(CCC4)CC5)Cc1ccccc1)Cc1ccccc1)(OC(=O)C)[OH2].CO.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: CXCR4 chemokine receptor antagonists: nickel(II) complexes of configurationally restricted macrocycles.
• Authors of publication: Smith, Rachel; Huskens, Dana; Daelemans, Dirk; Mewis, Ryan E.; Garcia, Courtney D.; Cain, Amy N.; Freeman, TaRynn N Carder; Pannecouque, Christophe; De Clercq, Erik; Schols, Dominique; Hubin, Timothy J.; Archibald, Stephen J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 37
• Pages of publication: 11369 - 11377
• a: 10.2977 ± 0.0014 Å
• b: 10.4483 ± 0.0013 Å
• c: 16.902 ± 0.002 Å
• α: 98.981 ± 0.01°
• β: 104.607 ± 0.01°
• γ: 106.546 ± 0.011°
• Cell volume: 1635.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1642
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.2159
• Weighted residual factors for all reflections included in the refinement: 0.268
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No