Information card for entry 7026174

Structure parameters

• Formula: C6 H12 Cu N4 O5 S2
• Calculated formula: C6 H12 Cu N4 O5 S2
• 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: 9.561 ± 0.005 Å
• b: 7.851 ± 0.005 Å
• c: 15.768 ± 0.005 Å
• α: 90°
• β: 98.49 ± 0.005°
• γ: 90°
• Cell volume: 1170.6 ± 1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0429
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No