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Information card for entry 4310046
Preview
| Coordinates | 4310046.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H21 N7 Ni S2 |
|---|---|
| Calculated formula | C19 H21 N7 Ni S2 |
| SMILES | [Ni]123([n]4ccccc4C=[N]1CC[N]12CCCNC1c1[n]3cccc1)(N=C=S)N=C=S |
| 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 | 11.1512 ± 0.0016 Å |
| b | 13.2683 ± 0.0016 Å |
| c | 14.217 ± 0.002 Å |
| α | 90° |
| β | 92.834 ± 0.012° |
| γ | 90° |
| Cell volume | 2100.9 ± 0.5 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.108 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.0967 |
| Weighted residual factors for all reflections included in the refinement | 0.1173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.858 |
| Diffraction radiation wavelength | 0.7093 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4310046.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. |
4310046.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4310046.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4310046.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). |
4310046.cif |
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Users of the data should acknowledge the original authors of the
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