Information card for entry 7014585

Structure parameters

• Common name: (bis(mu-chlorido)-bis(chlorido)-bis(2-(pyrimidin-2-ylamino) - 1,3-thiazole-4-carbaldehyde-k2N:N')dicopper(ii))
• Chemical name: [bis(mu-chlorido)-bis(chlorido)-bis(2-(pyrimidin-2-ylamino) -1,3-thiazole-4-carbaldehyde-k2N:N')dicopper(II)]
• Formula: C16 H12 Cl4 Cu2 N8 O2 S2
• Calculated formula: C16 H12 Cl4 Cu2 N8 O2 S2
• SMILES: c1ccnc2[n]1[Cu]1(Cl)([n]3c(N2)sc(c3)C=O)[Cl][Cu]2([n]3c(Nc4[n]2cccn4)sc(c3)C=O)([Cl]1)Cl
• Title of publication: Unexpected multiple bond cleavage and rearrangement of organosulfide ligands in the presence of Cu(II) assisted by solvothermal and solvothermal-microwave conditions.
• Authors of publication: Delgado, Salomé; Gallego, Almudena; Castillo, Oscar; Zamora, Félix
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 4
• Pages of publication: 847 - 852
• a: 9.883 ± 0.0005 Å
• b: 9.6562 ± 0.0005 Å
• c: 12.5052 ± 0.0007 Å
• α: 90°
• β: 112.968 ± 0.003°
• γ: 90°
• Cell volume: 1098.79 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No