Information card for entry 4501249

Structure parameters

• Formula: C24 H27 Cl2 Hg N O4 S2
• Calculated formula: C24 H27 Cl2 Hg N O4 S2
• SMILES: [Hg]12(S/C(=C\c3c(Cl)cccc3)C(=O)O1)S/C(=C\c1c(Cl)cccc1)C(=[O]2)O.[NH+](CC)(CC)CC
• Title of publication: Mercury(II) Complexes Containing the [Hg(L)2]2‒, [Hg(L)(HL)]−, and [Hg(HL)2] Units [H2L = 3-(2-Chlorophenyl)-2-sulfanylpropenoic Acid]. Structural and Spectroscopic Effects of the Different Degrees of Ligand Protonation
• Authors of publication: Casas, José S.; Collazo, Ricardo; Couce, María D.; García-Vega, Manuel; Sánchez, Agustín; Sordo, José; Vázquez-López, Ezequiel M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 5370
• a: 15.2002 ± 0.0013 Å
• b: 10.5386 ± 0.0009 Å
• c: 18.6041 ± 0.0015 Å
• α: 90°
• β: 113.418 ± 0.002°
• γ: 90°
• Cell volume: 2734.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No