Information card for entry 2236856

Structure parameters

• Chemical name: Bis[μ-<i>O</i>-isopropyl (4-ethoxyphenyl)dithiophosphonato- κ^2^<i>S</i>:<i>S</i>']bis{[<i>O</i>-isopropyl (4-ethoxyphenyl)dithiophosphonato-κ^2^<i>S</i>,<i>S</i>']mercury(II)}
• Formula: C44 H64 Hg2 O8 P4 S8
• Calculated formula: C44 H64 Hg2 O8 P4 S8
• SMILES: C(OP1(=[S][Hg]2(S1)SP(OC(C)C)(=[S][Hg]1(SP(c3ccc(cc3)OCC)(OC(C)C)=[S]1)SP(OC(C)C)(=[S]2)c1ccc(OCC)cc1)c1ccc(OCC)cc1)c1ccc(cc1)OCC)(C)C
• Title of publication: Bis[μ-<i>O</i>-isopropyl (4-ethoxyphenyl)dithiophosphonato-κ^2^<i>S</i>:<i>S</i>']bis{[<i>O</i>-isopropyl (4-ethoxyphenyl)dithiophosphonato-κ^2^<i>S</i>,<i>S</i>']mercury(II)}
• Authors of publication: Sewpersad, Shirveen; Van Zyl, Werner E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: m1488 - m1489
• a: 11.079 ± 0.003 Å
• b: 11.985 ± 0.003 Å
• c: 12.253 ± 0.003 Å
• α: 62.908 ± 0.004°
• β: 84.418 ± 0.004°
• γ: 80.862 ± 0.004°
• Cell volume: 1429.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0294
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.0487
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes