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Information card for entry 4501249
Preview
| Coordinates | 4501249.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H27 Cl2 Hg N O4 S2 |
|---|---|
| Calculated formula | C24 H27 Cl2 Hg N O4 S2 |
| SMILES | [Hg]12(S/C(=C\c3c(Cl)cccc3)C(=O)O1)S/C(=C\c1c(Cl)cccc1)C(=[O]2)O.[NH+](CC)(CC)CC |
| Title of publication | Mercury(II) Complexes Containing the [Hg(L)2]2‒, [Hg(L)(HL)]−, and [Hg(HL)2] Units [H2L = 3-(2-Chlorophenyl)-2-sulfanylpropenoic Acid]. Structural and Spectroscopic Effects of the Different Degrees of Ligand Protonation |
| Authors of publication | Casas, José S.; Collazo, Ricardo; Couce, María D.; García-Vega, Manuel; Sánchez, Agustín; Sordo, José; Vázquez-López, Ezequiel M. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 12 |
| Pages of publication | 5370 |
| a | 15.2002 ± 0.0013 Å |
| b | 10.5386 ± 0.0009 Å |
| c | 18.6041 ± 0.0015 Å |
| α | 90° |
| β | 113.418 ± 0.002° |
| γ | 90° |
| Cell volume | 2734.7 ± 0.4 Å3 |
| 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0812 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0721 |
| Weighted residual factors for all reflections included in the refinement | 0.0878 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179543 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/12. |
4501249.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501249.cif |
| 34826 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4501248, 4501249, 4501250 via cif-deposit CGI script. |
4501249.cif |
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