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Information card for entry 7035729
Preview
| Coordinates | 7035729.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H40 N4 O20 Zn |
|---|---|
| Calculated formula | C36 H40 N4 O20 Zn |
| SMILES | [Zn]1234(OC(=O)c5[n]4c(ccc5)C(=O)O1)OC(=O)c1[n]3c(C(=O)O2)ccc1.[nH+]1ccc(cc1)c1cc[nH+]cc1.Oc1cccc(O)c1O.Oc1cccc(O)c1O.O.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 | 10.61 ± 0.0007 Å |
| b | 12.0306 ± 0.0009 Å |
| c | 15.6789 ± 0.0011 Å |
| α | 90° |
| β | 98.64 ± 0.004° |
| γ | 90° |
| Cell volume | 1978.6 ± 0.2 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 | 0.1108 |
| Residual factor for significantly intense reflections | 0.1038 |
| Weighted residual factors for significantly intense reflections | 0.2626 |
| Weighted residual factors for all reflections included in the refinement | 0.2653 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187625 (current) | 2016-10-27 | cif/7 Marking attached hydrogen atoms for C and O atoms. |
7035729.cif |
| 176428 | 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. |
7035729.cif |
| 153235 | 2015-08-08 | cif/ Updating files of 7035727, 7035728, 7035729, 7035730, 7035731 Original log message: Adding full bibliography for 7035727--7035731.cif. |
7035729.cif |
| 141468 | 2015-07-09 | cif/ Adding structures of 7035727, 7035728, 7035729, 7035730, 7035731 via cif-deposit CGI script. |
7035729.cif |
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Users of the data should acknowledge the original authors of the
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