Information card for entry 7026860

Structure parameters

• Formula: C6 H10 N2 O S
• Calculated formula: C6 H10 N2 O S
• SMILES: S=C1N(CCN(C1=O)C)C
• Title of publication: New sulfur-oxygen mixed-donor ligand N,N'-dimethyl-piperazine-3-oxo-2-thione (Me2pipto) and its Ni(II) and Fe(II) complexes.
• Authors of publication: Pilia, Luca; Artizzu, Flavia; Espa, Davide; Marchiò, Luciano; Mercuri, Maria Laura; Serpe, Angela; Deplano, Paola
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 35
• Pages of publication: 8139 - 8142
• a: 9.758 ± 0.004 Å
• b: 6.731 ± 0.003 Å
• c: 11.686 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 767.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0961
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No