Information card for entry 2244031

Structure parameters

• Chemical name: Tris(ethanol-κ<i>O</i>)(hexamethylenetetramine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II)
• Formula: C14 H30 Co N6 O3 S2
• Calculated formula: C14 H30 Co N6 O3 S2
• SMILES: [Co](N=C=S)(N=C=S)([N]12CN3CN(CN(C1)C3)C2)([OH]CC)([OH]CC)[OH]CC
• Title of publication: Crystal structures of two Co(NCS)~2~ urotropine coordination compounds with different Co coordinations
• Authors of publication: Krebs, Christoph; Jess, Inke; Näther, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 3
• a: 11.1463 ± 0.0001 Å
• b: 15.7705 ± 0.0001 Å
• c: 12.1824 ± 0.0001 Å
• α: 90°
• β: 103.886 ± 0.001°
• γ: 90°
• Cell volume: 2078.87 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes