Information card for entry 2210859

Structure parameters

• Chemical name: Bis[1-hydroxypyridine-2(1<i>H</i>)-thionato-κ^2^<i>S</i>,<i>O</i>)(1,10- phenanthrolineκ^2^N,N')copper(II) tetrathionate trihydrate
• Formula: C34 H30 Cu2 N6 O11 S6
• Calculated formula: C34 H30 Cu2 N6 O11 S6
• SMILES: [Cu]12([S]=C3C=CC=CN3O2)[n]2cccc3c2c2[n]1cccc2cc3.[Cu]12([S]=C3C=CC=CN3O2)[n]2cccc3c2c2[n]1cccc2cc3.O=S(=O)([O-])SSS(=O)(=O)[O-].O.O.O
• Title of publication: Bis[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(2-sulfidopyridine <i>N</i>-oxide-κ^2^<i>S</i>,<i>O</i>)copper(II)] tetrathionate trihydrate
• Authors of publication: Liu, Y.-F; Xia, H.-T; Chen, H.-W; Wang, D.-Q
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: m3089 - m3091
• a: 26.449 ± 0.005 Å
• b: 14.078 ± 0.003 Å
• c: 11.802 ± 0.002 Å
• α: 90°
• β: 114.882 ± 0.003°
• γ: 90°
• Cell volume: 3986.6 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes