Information card for entry 2243628

Structure parameters

• Chemical name: Aquadichlorido{1,1'-[(pyridine-2,6-diyl-κ<i>N</i>)bis(methylene)]bis(4-butyl-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione-κ<i>N</i>^2^)}cobalt(II)
• Formula: C19 H29 Cl2 Co N7 O S2
• Calculated formula: C19 H29 Cl2 Co N7 O S2
• SMILES: C1=[N]2N(C(=S)N1CCCC)Cc1[n]3[Co]2([OH2])(Cl)([N]2=CN(C(=S)N2Cc3ccc1)CCCC)Cl
• Title of publication: Crystal structure and spectroscopic properties of aquadichlorido{1,1'-[(pyridine-2,6-diyl-κ<i>N</i>)bis(methylene)]bis(4-butyl-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione-κ<i>N</i>^2^)}cobalt(II)
• Authors of publication: Miecznikowski, John R.; Jasinski, Jerry P.; Ostrowski, Tyler J.; Landy, Kendra R.; Bonitatibus, Sheila C.; Smolinsky, Allison N.; Bertolotti, Natalia R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 11
• Pages of publication: 1757 - 1761
• a: 26.3412 ± 0.0008 Å
• b: 11.427 ± 0.0003 Å
• c: 8.6226 ± 0.0003 Å
• α: 90°
• β: 90.465 ± 0.003°
• γ: 90°
• Cell volume: 2595.32 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.2086
• Weighted residual factors for all reflections included in the refinement: 0.235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes