Information card for entry 2211464

Structure parameters

• Chemical name: bis(tetraphenylphosphonium) bis(2-thioxo-1,3-dithiole-4,5-dithiolato)cuprate(II)
• Formula: C54 H40 Cu P2 S10
• Calculated formula: C54 H40 Cu P2 S10
• SMILES: C1(=S)SC2=C(S1)S[Cu]1(S2)SC2=C(SC(=S)S2)S1.c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Bis(tetraphenylphosphonium) bis(2-thioxo-1,3-dithiole-4,5-dithiolato)cuprate(II)
• Authors of publication: Wang, Rui-He; Wang, Yan-Ling; Yao, Jun; Zhao, Xiu-Tai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m3228 - m3229
• a: 20.255 ± 0.003 Å
• b: 12.6669 ± 0.0017 Å
• c: 20.499 ± 0.002 Å
• α: 90°
• β: 93.772 ± 0.01°
• γ: 90°
• Cell volume: 5248 ± 1.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes