Information card for entry 7040325

Structure parameters

• Formula: C12 H10 Hg2 O4 S2
• Calculated formula: C12 H10 Hg2 O4 S2
• SMILES: c1(sc(cc1)c1ccc(s1)[Hg]OC(=O)C)[Hg]OC(=O)C
• Title of publication: Intramolecular Hgπ interactions of d-character with non-bridging atoms in mercury-aryl complexes.
• Authors of publication: Lannes, A.; Manceau, A.; Rovezzi, M.; Glatzel, P.; Joly, Y.; Gautier-Luneau, I
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 36
• Pages of publication: 14035 - 14038
• a: 8.1729 ± 0.0001 Å
• b: 5.2175 ± 0.0001 Å
• c: 17.3973 ± 0.0001 Å
• α: 90°
• β: 99.7 ± 0.03°
• γ: 90°
• Cell volume: 731.25 ± 0.07 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections: 0.1216
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0349
• Diffraction radiation wavelength: 0.56087 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No