Information card for entry 4346679

Structure parameters

• Formula: C16 H16 Hg N2 O8 S2
• Calculated formula: C16 H16 Hg N2 O8 S2
• SMILES: c1(ccccc1C=O)[S](C)[Hg]12(ON(=[O]1)=O)([O]=N(=O)O2)[S](c1ccccc1C=O)C
• Title of publication: Structure, Bonding, and Stability of Mercury Complexes with Thiolate and Thioether Ligands from High-Resolution XANES Spectroscopy and First-Principles Calculations.
• Authors of publication: Manceau, Alain; Lemouchi, Cyprien; Rovezzi, Mauro; Lanson, Martine; Glatzel, Pieter; Nagy, Kathryn L.; Gautier-Luneau, Isabelle; Joly, Yves; Enescu, Mironel
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 24
• Pages of publication: 11776 - 11791
• a: 7.825 ± 0.001 Å
• b: 8.21 ± 0.001 Å
• c: 8.235 ± 0.001 Å
• α: 78.93 ± 0.01°
• β: 68.33 ± 0.01°
• γ: 84.56 ± 0.01°
• Cell volume: 482.34 ± 0.11 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: 0.0476
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56087 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No