Information card for entry 2205697

Structure parameters

• Formula: C26 H20 Fe N10 O4 S2
• Calculated formula: C26 H20 Fe N10 O4 S2
• SMILES: [Fe]([OH2])([OH2])([n]1cccc(c1)c1oc(nn1)c1cnccc1)([n]1cccc(c1)c1oc(nn1)c1cnccc1)(N=C=S)N=C=S
• Title of publication: A three-dimensional hydrogen-bonded network of diaquabis(2,5-di-3-pyridyl-1,3,4-oxadiazole)dithiocyanatoiron(II)
• Authors of publication: Xiao-Jun Zhao; Jian-Hua Guo; Miao Du
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: m913 - m915
• a: 8.159 ± 0.007 Å
• b: 8.712 ± 0.007 Å
• c: 10.531 ± 0.009 Å
• α: 82.385 ± 0.013°
• β: 77.494 ± 0.013°
• γ: 80.064 ± 0.014°
• Cell volume: 716.3 ± 1 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: 0.0651
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No