Information card for entry 7038010

Structure parameters

• Formula: C36 H38 Br2 N2 Ni O4
• Calculated formula: C36 H38 Br2 N2 Ni O4
• SMILES: c12c(cc(cc2Br)C(C)(C)C)C=[N]2[Ni]34([N](=Cc5c(c(Br)cc(c5)C(C)(C)C)O4)c4ccccc4[O]3C)(O1)[O](c1c2cccc1)C
• 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: 27.043 ± 0.0006 Å
• b: 7.37835 ± 0.00019 Å
• c: 16.6969 ± 0.0004 Å
• α: 90°
• β: 91.949 ± 0.002°
• γ: 90°
• Cell volume: 3329.65 ± 0.14 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for all reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0454
• Weighted residual factors for all reflections included in the refinement: 0.0488
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9359
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No