Information card for entry 1557471

Structure parameters

• Formula: C10 H20 Cl6 Cu3 N16 O2 S4
• Calculated formula: C10 H20 Cl6 Cu3 N16 O2 S4
• SMILES: [Cu]12(Cl)(Cl)[Cl][Cu]3([OH2])([n]4nn(c(SCSc5[n](nnn5C)[Cu](Cl)(Cl)([Cl][Cu]5([OH2])([Cl][Cu](Cl)(Cl)[n]6[n]5nn(c6SCSc5nnnn5C)C)[OH2])[n]5nnn(c5SCSc5[n]2nnn5C)C)[n]14)C)([Cl][Cu](Cl)(Cl)[n]1[n]3nn(c1SCSc1nnnn1C)C)[OH2]
• Title of publication: Metallosupramolecular Compounds Based on Copper(II/I) Chloride and Two Bis-Tetrazole Organosulfur Ligands
• Authors of publication: Gómez-Paz,; Carballo,; Lago,; Vázquez-López,
• Journal of publication: Chemistry
• Year of publication: 2020
• Journal volume: 2
• Journal issue: 1
• Pages of publication: 33 - 49
• a: 6.6586 ± 0.0007 Å
• b: 12.8635 ± 0.0014 Å
• c: 17.4187 ± 0.0019 Å
• α: 90°
• β: 99.657 ± 0.003°
• γ: 90°
• Cell volume: 1470.8 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0677
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No