Information card for entry 4331988

Structure parameters

• Formula: C92 H62 Cl6 Cu6 N18 S6
• Calculated formula: C92 H62 Cl6 Cu6 N18 S6
• SMILES: c12[n](nc(c(n1)c1ccccc1)c1ccccc1)[Cu]13[Cu]45[S]2[Cu]2[n]6nc(c(nc6[S]3[Cu]36[n]7nc(c8ccccc8)c(nc7[S]2[Cu]26[n]6c(nc(c(c7ccccc7)n6)c6ccccc6)[S]3[Cu]([n]3nc(c(nc3[S]52)c2ccccc2)c2ccccc2)[S]1c1[n]4nc(c2ccccc2)c(n1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Crystal Structures of Triazine-3-thione Derivatives by Reaction with Copper and Cobalt Salts
• Authors of publication: López-Torres, Elena; Mendiola, M. Antonia; Pastor, César J.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 7
• Pages of publication: 3103 - 3112
• a: 12.8145 ± 0.0003 Å
• b: 14.1021 ± 0.0004 Å
• c: 15.8709 ± 0.0004 Å
• α: 115.896 ± 0.002°
• β: 104.918 ± 0.002°
• γ: 95.854 ± 0.002°
• Cell volume: 2416.06 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No