Information card for entry 1557472

Structure parameters

• Formula: C18 H32 Cl6 Cu3 N20 O2 S4
• Calculated formula: C18 H32 Cl6 Cu3 N20 O2 S4
• SMILES: [Cu]123(Cl)(Cl)[n]4nnn(c4SCSc4[n]1([n]([Cu](Cl)([OH2])(Cl)([n]1[n]5[Cu](Cl)(Cl)[n]6nnn(c6SCSc5n(n1)C)C)[OH2])nn4C)[Cu]1(Cl)(Cl)[n]4nnn(c4SCSc4[n]31[n]([Cu]([Cl]2)([n]1[n]2[Cu](Cl)(Cl)[n]3nnn(c3SCSc2n(n1)C)C)([OH2])(Cl)[OH2])nn4C)C)C.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC
• 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: 6.7181 ± 0.0005 Å
• b: 12.9961 ± 0.0009 Å
• c: 12.9971 ± 0.0009 Å
• α: 64.067 ± 0.002°
• β: 79.492 ± 0.002°
• γ: 82.134 ± 0.002°
• Cell volume: 1001.29 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections included in the refinement: 0.0514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No