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Information card for entry 1513053
Preview
| Coordinates | 1513053.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H24 N2 O14 |
|---|---|
| Calculated formula | C21 H24 N2 O14 |
| SMILES | [O-]C(=O)c1cc(ccc1C(=O)O)C(=O)O.[O-]C(=O)c1cc(ccc1C(=O)O)C(=O)O.[NH3+]CCC[NH3+].O.O |
| Title of publication | Organometallic silver(I) and zinc(II) catalysing coupling processes of polysubstituted benzoic acids |
| Authors of publication | Ivanova, Bojidarka; Spiteller, Michael |
| Journal of publication | Chemical Engineering Journal |
| Year of publication | 2013 |
| Journal volume | 232 |
| Pages of publication | 118 |
| a | 6.6876 ± 0.001 Å |
| b | 25.062 ± 0.004 Å |
| c | 13.824 ± 0.002 Å |
| α | 90° |
| β | 98.293 ± 0.005° |
| γ | 90° |
| Cell volume | 2292.7 ± 0.6 Å3 |
| Cell temperature | 198 ± 2 K |
| Ambient diffraction temperature | 198 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1006 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1663 |
| Weighted residual factors for all reflections included in the refinement | 0.1997 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513053.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513053.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1513053.cif |
| 91877 | 2013-12-18 | cif/1/51/30/ Fixing bibliographies for CIFs 1513042-1513064: moving author contacts from '_chemical_name_systematic' field to appropriate tags. Adding DOIs where missing. |
1513053.cif |
| 91390 | 2013-12-13 | cif/ Adding structures of 1513053 via cif-deposit CGI script. |
1513053.cif |
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