Information card for entry 2205340

Structure parameters

• Chemical name: Diaquabis(2,5-di-3-pyridyl-1,3,4-oxadiazole)dithiocyanatomanganese(II)
• Formula: C26 H20 Mn N10 O6 S2
• Calculated formula: C26 H20 Mn N10 O4 S2
• SMILES: c1c(c2nnc(c3cccnc3)o2)ccc[n]1[Mn](N=C=S)([n]1cccc(c1)c1nnc(c2cccnc2)o1)(N=C=S)([OH2])[OH2]
• Title of publication: Diaquabis(2,5-di-3-pyridyl-1,3,4-oxadiazole)dithiocyanatomanganese(II): a three-dimensional supramolecular network formed through O—H···N and C—H···S interactions
• Authors of publication: Miao Du; Xiu-Juan Jiang; Xiao-Jun Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: m485 - m487
• a: 8.1951 ± 0.0019 Å
• b: 8.762 ± 0.002 Å
• c: 10.619 ± 0.003 Å
• α: 82.472 ± 0.003°
• β: 77.181 ± 0.003°
• γ: 79.873 ± 0.003°
• Cell volume: 728.5 ± 0.3 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: 0.0462
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes