Information card for entry 7212623

Structure parameters

• Formula: C22 H22 Cl4 Cu N4 O S2
• Calculated formula: C22 H22 Cl4 Cu N4 O S2
• SMILES: [Cu](Cl)(Cl)([Cl-])[Cl-].S(Sc1nc(ccc1)c1[nH+]c(ccc1)C)c1nc(c2[nH+]c(C)ccc2)ccc1.O
• Title of publication: Redox addressable ligands in copper(i) coordination chemistry: thione and oligosulfide-bridged 6-methyl-2,2′-bipyridines
• Authors of publication: Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Price, Jason R.; Zampese, Jennifer A.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2928
• a: 8.8298 ± 0.0003 Å
• b: 9.2158 ± 0.0003 Å
• c: 16.7316 ± 0.0006 Å
• α: 95.463 ± 0.002°
• β: 99.365 ± 0.001°
• γ: 106.123 ± 0.001°
• Cell volume: 1276.29 ± 0.08 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for all reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0189
• Weighted residual factors for all reflections included in the refinement: 0.0189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0669
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No