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Information card for entry 7027781
Preview
| Coordinates | 7027781.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (2,9-dimethyl-1,10-phenanthroline)(2-cyanoguanidine)copper(I) tetrafluoroborate ether adduct (2/1) |
|---|---|
| Formula | C16 H15 B Cu F4 N3 |
| Calculated formula | C16 H15 B Cu F4 N3 |
| SMILES | [Cu]1([n]2c(ccc3ccc4ccc([n]1c4c23)C)C)[N]#CC.[B](F)(F)(F)[F-] |
| Title of publication | The role of π–π stacking interactions in stabilising trigonal planar copper(I) in Cu(BF4)–2,9-dimethyl-1,10-phenanthroline–nitrile systems† |
| Authors of publication | Blake, Alexander J.; Hubberstey, Peter; Li, Wan-Sheung; Quinlan, Daniel J.; Russell, Claire E.; Sampson, Claire L. |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 1999 |
| Journal issue | 23 |
| Pages of publication | 4261 |
| a | 11.848 ± 0.016 Å |
| b | 19.296 ± 0.003 Å |
| c | 7.506 ± 0.011 Å |
| α | 90° |
| β | 108.29 ± 0.02° |
| γ | 90° |
| Cell volume | 1629 ± 3 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 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 | 0.0384 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for all reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0373 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1804 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7027781.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7027781.cif |
| 95780 | 2014-01-28 | cif/ Adding structures of 7027779, 7027780, 7027781 via cif-deposit CGI script. |
7027781.cif |
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Users of the data should acknowledge the original authors of the
structural data.