Information card for entry 1557473

Structure parameters

• Formula: C12 H20 Cl4 Cu4 N16 S4
• Calculated formula: C12 H20 Cl4 Cu4 N16 S4
• SMILES: C1CSc2n(n[n]3[n]2[Cu]2([n]4nnn(c4S1)C)[Cl]1[Cu]453[Cl]3[Cu]6([n]7nnn(c7SCCSc7n(n[n]([n]67)[Cu]135[Cl]2)C)C)[Cl]4)C
• 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: 10.1237 ± 0.0005 Å
• b: 9.5414 ± 0.0005 Å
• c: 14.4784 ± 0.0008 Å
• α: 90°
• β: 93.65 ± 0.002°
• γ: 90°
• Cell volume: 1395.69 ± 0.13 ų
• Cell temperature: 100.01 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 6
• 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: 0.0253
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No