Information card for entry 2243939

Structure parameters

• Chemical name: Diaquabis(hexamethylenetramine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II)–hexamethylenetetramine–acetonitrile (1/2/2)
• Formula: C30 H58 Co N20 O2 S2
• Calculated formula: C30 H58 Co N20 O2 S2
• SMILES: C(=N[Co]([OH2])([N]12CN3CN(C1)CN(C3)C2)(N=C=S)([OH2])[N]12CN3CN(C1)CN(C3)C2)=S.C1N2CN3CN(CN1C3)C2.N#CC.C1N2CN3CN1CN(C3)C2.C(#N)C
• Title of publication: Synthesis and crystal structure of diaquabis(hexamethylenetramine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II)–hexamethylenetetramine–acetonitrile (1/2/2)
• Authors of publication: Krebs, Christoph; Ceglarska, Magdalena; Näther, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 11
• a: 13.0008 ± 0.0002 Å
• b: 12.5903 ± 0.0002 Å
• c: 12.9988 ± 0.0002 Å
• α: 90°
• β: 114.899 ± 0.002°
• γ: 90°
• Cell volume: 1929.93 ± 0.06 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes