Information card for entry 1558042

Structure parameters

• Common name: rac-Bis(1,2-ethanediamine)(2-thiooxamato-N,O)cobalt(III) Trifluoromethanesulfonate Monohydrate
• Formula: C7 H18 Co F3 N5 O6 S2
• Calculated formula: C7 Co F3 N5 O6 S2
• SMILES: [Co]123(OC(=O)C(=S)[NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.S(=O)(=O)([O-])C(F)(F)F.O
• Title of publication: The Crystal Structures of rac-Bis(1,2-ethanediamine)(2-thiooxamato-N,O)cobalt(III) Trifluoromethanesulfonate Monohydrate at 110 and 296 K and Their Relation to the Reversible Phase Transition at 155 K
• Authors of publication: Grondahl, Lisbeth; Hammershoi, Anders; Larsen, Sine
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1995
• Journal volume: 49
• Pages of publication: 792 - 799
• a: 6.1509 ± 0.0013 Å
• b: 14.872 ± 0.002 Å
• c: 17.421 ± 0.003 Å
• α: 90°
• β: 93.71 ± 0.02°
• γ: 90°
• Cell volume: 1590.3 ± 0.5 ų
• Ambient diffraction temperature: 105 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No