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Information card for entry 7035731
Preview
| Coordinates | 7035731.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H32 N4 O13 Zn |
|---|---|
| Calculated formula | C27 H32 N4 O13 Zn |
| SMILES | [Zn]1234(OC(=O)c5[n]3c(C(=O)O1)ccc5)OC(=O)c1[n]4c(C(=O)O2)ccc1.[nH+]1ccc(CCCc2cc[nH+]cc2)cc1.O.O.O.O.O |
| Title of publication | A modular approach for molecular recognition by zinc dipicolinate complexes. |
| Authors of publication | Shankar, Krapa; Kirillov, Alexander M.; Baruah, Jubaraj B. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 32 |
| Pages of publication | 14411 - 14423 |
| a | 9.447 ± 0.0002 Å |
| b | 11.2899 ± 0.0003 Å |
| c | 14.6544 ± 0.0004 Å |
| α | 99.037 ± 0.002° |
| β | 101.948 ± 0.002° |
| γ | 94.145 ± 0.002° |
| Cell volume | 1501.22 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0467 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.1266 |
| Weighted residual factors for all reflections included in the refinement | 0.1424 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.936 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7035731.cif |
| 153235 | 2015-08-08 | cif/ Updating files of 7035727, 7035728, 7035729, 7035730, 7035731 Original log message: Adding full bibliography for 7035727--7035731.cif. |
7035731.cif |
| 141468 | 2015-07-09 | cif/ Adding structures of 7035727, 7035728, 7035729, 7035730, 7035731 via cif-deposit CGI script. |
7035731.cif |
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Users of the data should acknowledge the original authors of the
structural data.