Information card for entry 2200827

Structure parameters

• Chemical name: Di-aqua-bis(thiocyanato-N)(bis(2-methylpyrazine-N)cobalt(II)
• Formula: C12 H16 Co N6 O2 S2
• Calculated formula: C12 H16 Co N6 O2 S2
• SMILES: c1c(C)ncc[n]1[Co]([n]1cc(C)ncc1)(N=C=S)(N=C=S)([OH2])[OH2]
• Title of publication: Diaquabis(2-methylpyrazine-<i>N</i>)bis(thiocyanato-<i>N</i>)cobalt(II)
• Authors of publication: Näther, Christian; Greve, Jan; Beck, Andreas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: m30 - m32
• a: 6.91 ± 0.002 Å
• b: 8.085 ± 0.002 Å
• c: 9.234 ± 0.002 Å
• α: 107.85 ± 0.01°
• β: 111.93 ± 0.01°
• γ: 99.42 ± 0.01°
• Cell volume: 432.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.052
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes