Information card for entry 2019819

Structure parameters

• Chemical name: Bis(methyltriphenylphosphonium) bis(3,6-dichlorobenzene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')cuprate(2-) dimethyl sulfoxide disolvate
• Formula: C54 H52 Cl4 Cu O2 P2 S6
• Calculated formula: C54 H52 Cl4 Cu O2 P2 S6
• SMILES: c12c(ccc(c1S[Cu]1(S2)Sc2c(ccc(c2S1)Cl)Cl)Cl)Cl.C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(C)C.C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(C)C
• Title of publication: New isostructural transition metal complexes with a non-innocent dithiolate ligand
• Authors of publication: Herich, Peter; Fronc, Marek; Kožíšek, Jozef
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: 159
• a: 13.94737 ± 0.00014 Å
• b: 11.53304 ± 0.00011 Å
• c: 16.4799 ± 0.00017 Å
• α: 90°
• β: 90.6983 ± 0.0009°
• γ: 90°
• Cell volume: 2650.69 ± 0.05 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• 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: 0.1146
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes