Information card for entry 7055581

Structure parameters

• Formula: C22 H29 Hg N O3 S
• Calculated formula: C22 H29 Hg N O3 S
• SMILES: [Hg]1(c2ccccc2)SC(=C\c2ccc(cc2)OC)/C(O1)=O.[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: 10.1999 ± 0.0008 Å
• b: 11.0816 ± 0.0008 Å
• c: 12.1792 ± 0.001 Å
• α: 101.713 ± 0.001°
• β: 103.418 ± 0.002°
• γ: 113.876 ± 0.001°
• Cell volume: 1154.21 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0582
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No