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Information card for entry 4322415
Preview
| Coordinates | 4322415.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | di-[(N,N'-ethylenebis(salicylideneiminato)nickel(ii)]-tetrahydrofuran-barium (ii)perchlorate |
|---|---|
| Formula | C36 H36 Ba Cl2 N4 Ni2 O13 |
| Calculated formula | C36 H36 Ba Cl2 N4 Ni2 O13 |
| SMILES | [Ba]123([O]([Ni]456)c7ccccc7C=[N]5CC[N]6=Cc5ccccc5[O]14)([O]([Ni]146)c5ccccc5C=[N]1CC[N]4=Cc1ccccc1[O]26)(OCl(=[O]3)(=O)=O)(OCl(=O)(=O)=O)[O]1CCCC1 |
| Title of publication | Spectrophotometric Study of the Equilibria between Nickel(II) Schiff-Base Complexes and Alkaline Earth or Nickel(II) Cations in Acetonitrile Solution |
| Authors of publication | Laura Carbonaro; Mauro Isola; Piero La Pegna; Lucio Senatore; Fabio Marchetti |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 1999 |
| Journal volume | 38 |
| Pages of publication | 5519 - 5525 |
| a | 10.995 ± 0.002 Å |
| b | 20.83 ± 0.004 Å |
| c | 19.567 ± 0.004 Å |
| α | 90° |
| β | 116.94 ± 0.03° |
| γ | 90° |
| Cell volume | 3995 ± 1.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.1627 |
| Residual factor for significantly intense reflections | 0.0766 |
| Weighted residual factors for significantly intense reflections | 0.1502 |
| Weighted residual factors for all reflections included in the refinement | 0.1896 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4322415.cif |
| 179327 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/24. |
4322415.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4322415.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4322415.cif |
| 20687 | 2011-06-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4322415 via cif-deposit CGI script. |
4322415.cif |
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