Information card for entry 4306402

Structure parameters

• Common name: AF-5-83d
• Formula: C16 H31 Cl Cu N4 O6 S2
• Calculated formula: C16 H31 Cl Cu N4 O6 S2
• SMILES: [Cu]123(SS(=O)(=O)c4ccc(cc4)C)[NH](CC[N]1(CC[NH]2C)CC[NH]3C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Stabilization of Copper(II) Thiosulfonate Coordination Complexes Through Cooperative Hydrogen Bonding Interactions
• Authors of publication: Adam J. Fischmann; Craig M. Forsyth; Leone Spiccia
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 10565 - 10574
• a: 11.302 ± 0.0014 Å
• b: 8.5975 ± 0.001 Å
• c: 24.084 ± 0.003 Å
• α: 90°
• β: 96.49 ± 0.003°
• γ: 90°
• Cell volume: 2325.2 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.394
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No