Information card for entry 7038008

Structure parameters

• Formula: C20 H19 Br N2 O
• Calculated formula: C20 H19 Br N2 O
• SMILES: [O-]c1c(cc(cc1/C=[NH+]/c1c2ncccc2ccc1)C(C)(C)C)Br
• 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: 10.849 ± 0.0001 Å
• b: 43.9601 ± 0.0003 Å
• c: 8.0816 ± 0.0001 Å
• α: 90°
• β: 110.623 ± 0.001°
• γ: 90°
• Cell volume: 3607.31 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0279
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for all reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections included in the refinement: 0.0431
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9985
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No