Information card for entry 2012359

Structure parameters

• Chemical name: bis(triethanolamine)-κ^3^O,N,O';κ^4^O,N,O',O''-mercury(II) 1,2-bensisothiazol-3(2H)-onate 1,1-dioxide
• Formula: C26 H38 Hg N4 O12 S2
• Calculated formula: C26 H38 Hg N4 O12 S2
• SMILES: [Hg]12345([OH]CC[N]4(CC[OH]1)CC[OH]2)[OH]CC[N]5(CC[OH]3)CCO.S1(=O)(=O)[N-]C(=O)c2ccccc12.S1(=O)(=O)[N-]C(=O)c2ccccc12
• Title of publication: Bis(triethanolamine)cadmium(II) and -mercury(II) saccharinates: seven-coordinate complexes containing both tri- and tetradentate triethanolamine ligands
• Authors of publication: Andac, Omer; Topcu, Yildiray; Yilmaz, Veysel T.; Guven, Kutalmis
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: 1381 - 1384
• a: 12.588 ± 0.002 Å
• b: 15.934 ± 0.003 Å
• c: 7.9944 ± 0.0014 Å
• α: 91.791 ± 0.014°
• β: 91.343 ± 0.014°
• γ: 72.965 ± 0.013°
• Cell volume: 1532.2 ± 0.5 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: 0.171
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes