Information card for entry 7012041

Structure parameters

• Formula: C50 H66 Cl8 N4 Ni O6 S
• Calculated formula: C46 H58 N4 Ni O6 S
• SMILES: [Ni]1234(OS(=O)(=O)O1)Oc1c(C=[N]3c3ccccc3c3c([N]2=Cc2c(O4)c(cc(c2)C(C)(C)C)C[NH+]2CCCCC2)cccc3)cc(C(C)(C)C)cc1C[NH+]1CCCCC1
• Title of publication: Solvent extraction of metal sulfates by zwitterionic forms of ditopic ligands
• Authors of publication: Coxall, Robert A.; Lindoy, Leonard F.; Miller, Hamish A.; Parkin, Andrew; Parsons, Simon; Tasker, Peter A.; White, David J.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 1
• Pages of publication: 55
• a: 18.1205 ± 0.0016 Å
• b: 18.1205 ± 0.0016 Å
• c: 35.052 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11509 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.1955
• Residual factor for significantly intense reflections: 0.1069
• Weighted residual factors for significantly intense reflections: 0.2389
• Weighted residual factors for all reflections included in the refinement: 0.2957
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No