Information card for entry 4331990

Structure parameters

• Formula: C30 H20 N6 S2
• Calculated formula: C30 H20 N6 S2
• SMILES: c1(nnc(c(c2ccccc2)n1)c1ccccc1)SSc1nnc(c(c2ccccc2)n1)c1ccccc1
• 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: 5.854 ± 0.0001 Å
• b: 11.5205 ± 0.0003 Å
• c: 19.515 ± 0.0004 Å
• α: 95.712 ± 0.001°
• β: 93.817 ± 0.002°
• γ: 101.781 ± 0.002°
• Cell volume: 1276.88 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No