Information card for entry 7033722

Structure parameters

• Formula: C16 H13 Cl2 Hg N3 O3 S
• Calculated formula: C16 H13 Cl2 Hg N3 O3 S
• SMILES: c1cccc2c1C(=O)C(=C(C2=O)Cl)Nc1ncc(s1)[Hg]([O]=CN(C)C)Cl
• Title of publication: Highly selective colorimetric sensing of Hg(ii) ions in aqueous medium and in the solid state via formation of a novel M-C bond.
• Authors of publication: Parthiban, C.; Manivannan, R.; Elango, Kuppanagounder P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 7
• Pages of publication: 3259 - 3264
• a: 12.9121 ± 0.0005 Å
• b: 7.7803 ± 0.0003 Å
• c: 18.6223 ± 0.0008 Å
• α: 90°
• β: 94.464 ± 0.001°
• γ: 90°
• Cell volume: 1865.12 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.05
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No