Information card for entry 7710239

Structure parameters

• Formula: C43 H38 Hg2 N4 P2 S2
• Calculated formula: C43 H38 Hg2 N4 P2 S2
• SMILES: c12c(ccc(c1)C)N(C#N)[Hg](S2)[P](c1ccccc1)(c1ccccc1)CCC[P](c1ccccc1)(c1ccccc1)[Hg]1N(c2c(cc(cc2)C)S1)C#N
• Title of publication: Synthesis, structure and reactivity with phosphines of Hg(ii) ortho-cyano-aminothiophenolate complexes formed via C–S bond cleavage and dehydrogenation of 2-aminobenzothiazoles
• Authors of publication: Al-Jibori, Subhi A.; Irzoqi, Ahmed A.; Al-Janabi, Ahmed S. M.; Al-Nassiry, Amenah I. A.; Basak-Modi, Sucharita; Ghosh, Shishir; Wagner, Christoph; Hogarth, Graeme
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 12.5564 ± 0.0007 Å
• b: 13.6816 ± 0.0007 Å
• c: 13.8244 ± 0.0008 Å
• α: 71.447 ± 0.004°
• β: 83.165 ± 0.005°
• γ: 64.836 ± 0.004°
• Cell volume: 2037.4 ± 0.2 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 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: 0.0624
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No