Information card for entry 7055582

Structure parameters

• Formula: C44 H52 F6 Hg2 N2 O6 S2
• Calculated formula: C44 H52 F6 Hg2 N2 O6 S2
• SMILES: [Hg]12([S]([Hg]3([S]1/C(=C\c1c(OC(F)(F)F)cccc1)C(O3)=O)c1ccccc1)C(=C\c1c(OC(F)(F)F)cccc1)/C(=O)O2)c1ccccc1.[NH2+](C(C)C)C(C)C.[NH2+](C(C)C)C(C)C
• Title of publication: Phenylmercury(ii) sulfanylpropenoates: an example of symmetrization with the 3-(2-methoxyphenyl)-2-sulfanylpropenoato ligand
• Authors of publication: Casas, José S.; Couce, María D.; García-Vega, Manuel; Sánchez, Agustín; Sordo, José; Vázquez López, Ezequiel M.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 8
• Pages of publication: 6735
• a: 10.9515 ± 0.0009 Å
• b: 15.1588 ± 0.0012 Å
• c: 16.0378 ± 0.0013 Å
• α: 91.515 ± 0.002°
• β: 109.962 ± 0.002°
• γ: 92.162 ± 0.002°
• Cell volume: 2498.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1022
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No