Information card for entry 7115224

Structure parameters

• Formula: C37.25 H65 N4 Ni O11.75 S
• Calculated formula: C34 H50 N4 Ni O8 S
• SMILES: [Ni]123Oc4c(cc(cc4C=[N]1CC[N]3=Cc1c(c(cc(c1)C(C)(C)C)C[NH+]1CCOCC1)O2)C(C)(C)C)C[NH+]1CCOCC1.S(=O)(=O)([O-])[O-]
• Title of publication: Ditopic ligands for the simultaneous solvent extraction of cations and anions
• Authors of publication: White, David J.; Laing, Norman; Miller, Hamish; Parsons, Simon; Tasker, Peter A.; Coles, Simon
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 20
• Pages of publication: 2077
• a: 18.9754 ± 0.0004 Å
• b: 12.8666 ± 0.0003 Å
• c: 19.7197 ± 0.0004 Å
• α: 90°
• β: 118.571 ± 0.001°
• γ: 90°
• Cell volume: 4228.25 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No