Information card for entry 7024427

Structure parameters

• Common name: DKH13A
• Formula: C70.5 H105 Cl5 Cu2 N8 O8
• Calculated formula: C68 H100 Cu2 N8 O8
• SMILES: [Cu]123([N](=Cc4c([O]1[Cu]15([O]2c2c(cc(cc2CN2CCCCC2)C(C)(C)C)C=[N]1O)Oc1c(cc(cc1CN1CCCCC1)C(C)(C)C)C=[N]5O)c(cc(c4)C(C)(C)C)CN1CCCCC1)O)Oc1c(cc(cc1CN1CCCCC1)C(C)(C)C)C=[N]3O
• Title of publication: Cation and anion selectivity of zwitterionic salicylaldoxime metal salt extractants.
• Authors of publication: Forgan, Ross S.; Davidson, James E.; Fabbiani, Francesca P. A.; Galbraith, Stuart G.; Henderson, David K.; Moggach, Stephen A.; Parsons, Simon; Tasker, Peter A.; White, Fraser J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 7
• Pages of publication: 1763 - 1770
• a: 14.0562 ± 0.0007 Å
• b: 23.603 ± 0.0012 Å
• c: 12.4451 ± 0.0006 Å
• α: 90°
• β: 106.93 ± 0.001°
• γ: 90°
• Cell volume: 3950 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0509
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No