Information card for entry 7062969

Structure parameters

• Chemical name: (bis(2-Pyridylmethyl)amino)ethanethiolato-N,N',N",S)mercury(ii) chloride
• Formula: C14 H16 Cl Hg N3 S
• Calculated formula: C14 H16 Cl Hg N3 S
• SMILES: [Hg]123(Cl)SCC[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1
• Title of publication: Aggregation behavior of group 12 complexes of a tripodal mixed NS(thiolato) donor ligand
• Authors of publication: Sturner, Michelle A.; Thomas, Isla D.; Owusu-Koramoah, Joshua E.; Reynolds, Todd M.; Berry, Steven M.; Butcher, Raymond J.; Bebout, Deborah C.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 6
• Pages of publication: 2547 - 2557
• a: 12.5678 ± 0.0013 Å
• b: 7.6751 ± 0.0008 Å
• c: 16.4006 ± 0.0018 Å
• α: 90°
• β: 96.284 ± 0.002°
• γ: 90°
• Cell volume: 1572.5 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• 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: 0.0324
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No