Information card for entry 4331989

Structure parameters

• Formula: C45 H30 Co N9 S6
• Calculated formula: C45 H30 Co N9 S6
• SMILES: [Co]123(SSc4[n]1nc(c(c1ccccc1)n4)c1ccccc1)(SSc1[n]2nc(c(c2ccccc2)n1)c1ccccc1)SSc1[n]3nc(c2ccccc2)c(c2ccccc2)n1
• 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: 18.4406 ± 0.0003 Å
• b: 20.4177 ± 0.0003 Å
• c: 23.5628 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8871.7 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No