Information card for entry 7038013

Structure parameters

• Formula: C18 H20 Br N O S
• Calculated formula: C18 H20 Br N O S
• SMILES: S(c1c(cccc1)/N=C/c1c(O)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: 7.8582 ± 0.0003 Å
• b: 11.1165 ± 0.0005 Å
• c: 21.6544 ± 0.0008 Å
• α: 85.627 ± 0.003°
• β: 87.378 ± 0.003°
• γ: 69.456 ± 0.004°
• Cell volume: 1765.81 ± 0.13 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No