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Information card for entry 4310048
Preview
| Coordinates | 4310048.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H27 N7 O2 S2 Zn |
|---|---|
| Calculated formula | C20 H27 N7 O2 S2 Zn |
| Title of publication | Complexation to FeII, NiII, and ZnII of Multidentate Ligands Resulting from Condensation of 2-Pyridinecarboxaldehyde with α,ω-Triamines: Selective Imidazolidine/Hexahydropyrimidine Ring Opening Revisited |
| Authors of publication | Nicolas Bréfuel; Christine Lepetit; Sergiu Shova; Françoise Dahan; Jean-Pierre Tuchagues |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 8916 - 8928 |
| a | 8.7588 ± 0.0008 Å |
| b | 13.8619 ± 0.0008 Å |
| c | 20.8629 ± 0.0013 Å |
| α | 90° |
| β | 99.136 ± 0.006° |
| γ | 90° |
| Cell volume | 2500.9 ± 0.3 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1001 |
| Residual factor for significantly intense reflections | 0.0671 |
| Weighted residual factors for significantly intense reflections | 0.1781 |
| Weighted residual factors for all reflections included in the refinement | 0.1918 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4310048.cif |
| 179139 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/00. |
4310048.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4310048.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4310048.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4310048.cif |
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Users of the data should acknowledge the original authors of the
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