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Information card for entry 4069881
Preview
| Coordinates | 4069881.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H22 Cl2 N10 Ni O8 |
|---|---|
| Calculated formula | C16 H22 Cl2 N10 Ni O8 |
| SMILES | c1cc[n]([nH]1)[Ni]([n]1ccc[nH]1)([n]1ccc[nH]1)([n]1ccc[nH]1)([N]#CC)[N]#CC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O |
| Title of publication | Effects of the Counteranion on the Pyrazole−Nitrile Coupling Reaction Mediated by Nickel(II) Ions |
| Authors of publication | Hsieh, Chang-Chih; Lee, Chia-Jung; Horng, Yih-Chern |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 17 |
| Pages of publication | 4923 |
| a | 10.2512 ± 0.0007 Å |
| b | 15.4555 ± 0.0011 Å |
| c | 7.8203 ± 0.0006 Å |
| α | 90° |
| β | 96.33 ± 0.005° |
| γ | 90° |
| Cell volume | 1231.47 ± 0.15 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0638 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.163 |
| Weighted residual factors for all reflections included in the refinement | 0.1704 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.125 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4069881.cif |
| 178587 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/98. |
4069881.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069881.cif |
| 40493 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069881, 4069882, 4069883 via cif-deposit CGI script. |
4069881.cif |
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