Information card for entry 2202686

Structure parameters

• Chemical name: Bis(tetraphenylphosphonium) bis(2-oxo-1,3-dithiole-4,5-dithiolato)zincate(II)
• Formula: C54 H40 O2 P2 S8 Zn
• Calculated formula: C54 H40 O2 P2 S8 Zn
• SMILES: [Zn]12(SC3=C(S1)SC(=O)S3)SC1=C(S2)SC(=O)S1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Bis(tetraphenylphosphonium) bis(2-oxo-1,3-dithiole-4,5-dithiolato)zincate(II)
• Authors of publication: Candiota, Rafeal O.; Comerlato, Nadia M.; Howie, R. Alan; Wardell, James L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: m599 - m601
• a: 16.5321 ± 0.0002 Å
• b: 17.3265 ± 0.0002 Å
• c: 17.9862 ± 0.0002 Å
• α: 88.5668 ± 0.0007°
• β: 74.5401 ± 0.0007°
• γ: 87.3795 ± 0.0005°
• Cell volume: 4959.98 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes