Information card for entry 2213150

Structure parameters

• Chemical name: Aquadithiocyanato(2,4,6-tri-2-pyridyl-1,3,5-triazine)cobalt(II)
• Formula: C20 H14 Co N8 O S2
• Calculated formula: C20 H14 Co N8 O S2
• SMILES: [Co]12([OH2])([n]3ccccc3c3[n]1c(nc(n3)c1ncccc1)c1[n]2cccc1)(N=C=S)N=C=S
• Title of publication: Aquadithiocyanato(2,4,6-tri-2-pyridyl-1,3,5-triazine)cobalt(II)
• Authors of publication: Sun, Xiu-Ping; Gu, Wen; Liu, Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m1339 - m1340
• a: 9.342 ± 0.006 Å
• b: 15.701 ± 0.009 Å
• c: 14.822 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2174 ± 2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1369
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes