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Information card for entry 7028034
Preview
| Coordinates | 7028034.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H12 N2 O3 S |
|---|---|
| Calculated formula | C10 H12 N2 O3 S |
| SMILES | [O-]C(=O)CSCc1[nH]c2c([nH+]1)cccc2.O |
| Title of publication | Differential binding of a facultative tridentate ligand 4-(benzimidazol-2-yl)-3-thiabutanoic acid to CuII and NiII |
| Authors of publication | Matthews, Craig J.; Heath, Sarah L.; Elsegood, Mark R. J.; Clegg, William; Leese, Troy A.; Lockhart, Joyce C. |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 1998 |
| Journal issue | 12 |
| Pages of publication | 1973 |
| a | 14.716 ± 0.002 Å |
| b | 8.9259 ± 0.0013 Å |
| c | 16.86 ± 0.003 Å |
| α | 90° |
| β | 102.929 ± 0.004° |
| γ | 90° |
| Cell volume | 2158.5 ± 0.6 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0388 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.0944 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7028034.cif |
| 179986 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/80. |
7028034.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
7028034.cif |
| 97555 | 2014-01-29 | cif/ Adding structures of 7028034, 7028035, 7028036 via cif-deposit CGI script. |
7028034.cif |
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