Information card for entry 2311329

Structure parameters

• Chemical name: Diaquabis(2,6-dimethylpyrazine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II) 2,5-dimethylpyrazine trisolvate
• Formula: C32 H44 Co N12 O2 S2
• Calculated formula: C32 H44 Co N12 O2 S2
• SMILES: C(=N[Co]([OH2])([n]1cc(nc(c1)C)C)([n]1cc(nc(c1)C)C)(N=C=S)[OH2])=S.c1nc(cnc1C)C.c1nc(cnc1C)C.c1nc(C)cnc1C
• Title of publication: Crystal structure of di-aqua-bis-(2,6-di-methyl-pyrazine-κN)bis-(thio-cyanato-κN)cobalt(II) 2,5-di-methyl-pyrazine tris-olvate.
• Authors of publication: Suckert, Stefan; Wöhlert, Susanne; Jess, Inke; Näther, Christian
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 12
• Pages of publication: m269 - 70
• a: 9.3296 ± 0.0008 Å
• b: 10.8407 ± 0.0008 Å
• c: 11.3906 ± 0.0009 Å
• α: 103.231 ± 0.009°
• β: 111.888 ± 0.009°
• γ: 104.123 ± 0.009°
• Cell volume: 968.99 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.055
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No