Information card for entry 7038009

Structure parameters

• Formula: C43.5 H44 Br2 Cl3 N4 Ni O2.5
• Calculated formula: C43.5 H44 Br2 Cl3 N4 Ni O2.5
• SMILES: [Ni]1234(Oc5c(Br)cc(C(C)(C)C)cc5C=[N]1c1c5[n]2cccc5ccc1)Oc1c(Br)cc(C(C)(C)C)cc1C=[N]3c1c2[n]4cccc2ccc1.CCOCC.C(Cl)Cl.C(Cl)Cl
• Title of publication: Preorganized tridentate analogues of mixed hydroxyoxime/carboxylate nickel extractants.
• Authors of publication: Roebuck, James W.; Turkington, Jennifer R.; Rogers, David M.; Bailey, Philip J.; Griffin, Violina; Fischmann, Adam J.; Nichol, Gary S.; Pelser, Max; Parsons, Simon; Tasker, Peter A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 9
• Pages of publication: 3734 - 3742
• a: 14.5459 ± 0.0004 Å
• b: 16.7717 ± 0.0004 Å
• c: 19.6958 ± 0.0005 Å
• α: 96.879 ± 0.002°
• β: 96.761 ± 0.002°
• γ: 115.104 ± 0.002°
• Cell volume: 4243.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0344
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No