Information card for entry 4321469

Structure parameters

• Chemical name: 6S^*^,7S^*^,16S^*^,17S^*^-3,3,10,10,13,13,20,20-Octamethyl- diperhydrobenzo-[f,p]-1,2,10,12-tetrathia-5,8,15,18- tetraaza-cycloicosane
• Formula: C28 H56 N4 S4
• Calculated formula: C28 H56 N4 S4
• SMILES: S1SC(CN[C@@H]2CCCC[C@H]2NCC(SSC(CN[C@H]2[C@H](NCC1(C)C)CCCC2)(C)C)(C)C)(C)C.S1SC(CN[C@H]2CCCC[C@@H]2NCC(SSC(CN[C@@H]2[C@@H](NCC1(C)C)CCCC2)(C)C)(C)C)(C)C
• Title of publication: Copper(II) and Nickel(II) Complexes of Binucleating Macrocyclic Bis(disulfide)tetramine Ligands
• Authors of publication: Stephen Fox; Robert T. Stibrany; Joseph A. Potenza; Spencer Knapp; Harvey J. Schugar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 4950 - 4961
• a: 12.0309 ± 0.0016 Å
• b: 9.7063 ± 0.0018 Å
• c: 28.769 ± 0.003 Å
• α: 90 ± 0.012°
• β: 93.074 ± 0.01°
• γ: 90 ± 0.013°
• Cell volume: 3354.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0935
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No