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Information card for entry 4337520
Preview
| Coordinates | 4337520.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H38 Cl2 N2 O5 Zn |
|---|---|
| Calculated formula | C21 H38 Cl2 N2 O5 Zn |
| SMILES | [Zn]1(Cl)(Cl)[N](Cc2c(O1)c(cc(c2)C)C[NH+](CCOC)CCOC)(CCOC)CCOC |
| Title of publication | Influence of the coordination environment of zinc(II) complexes of designed Mannich ligands on phosphatase activity: a combined experimental and theoretical study. |
| Authors of publication | Sanyal, Ria; Guha, Averi; Ghosh, Totan; Mondal, Tapan Kumar; Zangrando, Ennio; Das, Debasis |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 1 |
| Pages of publication | 85 - 96 |
| a | 9.161 ± 0.004 Å |
| b | 9.568 ± 0.004 Å |
| c | 16.493 ± 0.007 Å |
| α | 84.493 ± 0.005° |
| β | 88.106 ± 0.005° |
| γ | 63.801 ± 0.004° |
| Cell volume | 1291.1 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0829 |
| Residual factor for significantly intense reflections | 0.0605 |
| Weighted residual factors for significantly intense reflections | 0.1564 |
| Weighted residual factors for all reflections included in the refinement | 0.1732 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288193 (current) | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9828. This change affected only the misspelt variants of the '_exptl_absorpt_process_details' data name. |
4337520.cif |
| 179478 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/75. |
4337520.cif |
| 106448 | 2014-03-15 | cif/ Adding structures of 4337520 via cif-deposit CGI script. |
4337520.cif |
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Users of the data should acknowledge the original authors of the
structural data.