Information card for entry 2203326

Structure parameters

• Chemical name: Diaquabis[2,5-bis(4-pyridyl)-1,3,4-thiadiazole]dithiocyanatocobalt(II) dihydrate
• Formula: C26 H24 Co N10 O4 S4
• Calculated formula: C26 H24 Co N10 O4 S4
• SMILES: [Co]([n]1ccc(cc1)c1nnc(c2ccncc2)s1)([n]1ccc(cc1)c1nnc(c2ccncc2)s1)(N=C=S)(N=C=S)([OH2])[OH2].O.O
• Title of publication: Diaquabis[2,5-bis(4-pyridyl)-1,3,4-thiadiazole]dithiocyanatocobalt(II) dihydrate
• Authors of publication: Miao Du; Xiao-Jun Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: m267 - m269
• a: 7.0566 ± 0.0005 Å
• b: 8.3022 ± 0.0006 Å
• c: 14.8495 ± 0.001 Å
• α: 104.593 ± 0.002°
• β: 93.149 ± 0.001°
• γ: 112.148 ± 0.001°
• Cell volume: 768.79 ± 0.09 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: 0.0554
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes