Information card for entry 7012040

Structure parameters

• Formula: C38 H63 Cu N4 O10.5 S
• Calculated formula: C38 H60 Cu N4 O10.5 S
• 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: 16.2663 ± 0.0007 Å
• b: 14.7419 ± 0.0011 Å
• c: 17.4166 ± 0.0007 Å
• α: 90°
• β: 96.663 ± 0.004°
• γ: 90°
• Cell volume: 4148.2 ± 0.4 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.0615
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No