Information card for entry 2209602

Structure parameters

• Chemical name: Diaquabis(3-hydroxypyridine N-oxide)dithiocyanatocobalt(II)
• Formula: C12 H14 Co N4 O6 S2
• Calculated formula: C12 H14 Co N4 O6 S2
• SMILES: c1c(cccn1=[O][Co](N=C=S)(N=C=S)([O]=n1cc(ccc1)O)([OH2])[OH2])O
• Title of publication: Diaquabis(3-hydroxypyridine <i>N</i>-oxide)dithiocyanatocobalt(II)
• Authors of publication: Shi, Jing-Min; Xu, Hai-Yan; Liu, Lian-Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: m1577 - m1578
• a: 5.3123 ± 0.001 Å
• b: 14.199 ± 0.003 Å
• c: 12.063 ± 0.002 Å
• α: 90°
• β: 97.347 ± 0.002°
• γ: 90°
• Cell volume: 902.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0307
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes