Information card for entry 7038012

Structure parameters

• Formula: C36 H38 Br2 N2 Ni O2 S2
• Calculated formula: C36 H38 Br2 N2 Ni O2 S2
• SMILES: [Ni]1234([S](c5c(cccc5)[N]3=Cc3c(O1)c(cc(c3)C(C)(C)C)Br)C)[S](c1c(cccc1)[N]4=Cc1c(O2)c(cc(c1)C(C)(C)C)Br)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: 13.7437 ± 0.0002 Å
• b: 15.5676 ± 0.0002 Å
• c: 16.7018 ± 0.0003 Å
• α: 90°
• β: 94.7044 ± 0.0014°
• γ: 90°
• Cell volume: 3561.42 ± 0.09 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.0458
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No