Information card for entry 4501248

Structure parameters

• Formula: C30 H42 Cl2 Hg N2 O4 S2
• Calculated formula: C30 H42 Cl2 Hg N2 O4 S2
• SMILES: [Hg]12(SC(=C\c3c(cccc3)Cl)/C(=O)O1)S/C(=C\c1c(cccc1)Cl)C(O2)=O.[NH2+](C(C)C)C(C)C.[NH2+](C(C)C)C(C)C
• 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: 13.1497 ± 0.001 Å
• b: 14.2074 ± 0.0011 Å
• c: 18.4957 ± 0.0014 Å
• α: 90°
• β: 97.294 ± 0.002°
• γ: 90°
• Cell volume: 3427.5 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1866
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 0.74
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No