Information card for entry 2021665

Structure parameters

• Chemical name: Dichlorido(methyl 2-{[4-phenyl-5-(pyridin-2-yl)-4<i>H</i>-1,2,4-triazol-3-yl-κ</i>^2^<i>N</i>^1^,<i>N</i>^5^]sulfanyl}acetato)mercury(II)
• Formula: C16 H14 Cl2 Hg N4 O2 S
• Calculated formula: C16 H14 Cl2 Hg N4 O2 S
• SMILES: [Hg]1(Cl)(Cl)[n]2ccccc2c2[n]1nc(SCC(=O)OC)n2c1ccccc1
• Title of publication: Design and synthesis of methyl 2-{[4-phenyl-5-(pyridin-2-yl)-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}acetate (phpy2NS) as a ligand for complexes of Group 12 elements: structural assessment and hydrogen-bonded supramolecular assembly analysis
• Authors of publication: Castiñeiras, Alfonso; García-Santos, Isabel; Saa, Manuel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 7
• a: 8.5198 ± 0.0003 Å
• b: 9.4709 ± 0.0003 Å
• c: 13.9682 ± 0.0007 Å
• α: 105.05 ± 0.003°
• β: 95.083 ± 0.003°
• γ: 115.081 ± 0.002°
• Cell volume: 960.04 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0352
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes