Information card for entry 7026175

Structure parameters

• Formula: C8 H12 Cu N4 O5 S2
• Calculated formula: C8 H12 Cu N4 O5 S2
• SMILES: [Cu]12(OS(=O)(=O)O1)[n]1ccn(C)c1Sc1[n]2ccn1C.O
• Title of publication: Metal mediated C-S rupture of heterocyclic thioamides: in situ generation of 2,2'-thio-di-2-imidazoline, 1,1'-dimethyl-2,2'-di-imidazolylsulfide, SO4(2-) and their variable coordination to Cu(II).
• Authors of publication: Lobana, Tarlok S.; Sultana, Razia; Hundal, Geeta; Butcher, Ray J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 34
• Pages of publication: 7870 - 7872
• a: 7.2777 ± 0.0002 Å
• b: 16.8832 ± 0.0004 Å
• c: 10.6197 ± 0.0003 Å
• α: 90°
• β: 101.377 ± 0.002°
• γ: 90°
• Cell volume: 1279.21 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No