Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7027780
Preview
| Coordinates | 7027780.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (2,9-dimethyl-1,10-phenanthroline)(2-cyanoguanidine)copper(I) tetrafluoroborate acetonitrile adduct (1/1) |
|---|---|
| Formula | C18 H19 B Cu F4 N7 |
| Calculated formula | C18 H19 B Cu F4 N7 |
| SMILES | [Cu]1([n]2c(ccc3ccc4ccc([n]1c4c23)C)C)[N]#CN=C(N)N.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 | 14.959 ± 0.005 Å |
| b | 20 ± 0.014 Å |
| c | 6.803 ± 0.006 Å |
| α | 90° |
| β | 92.35 ± 0.05° |
| γ | 90° |
| Cell volume | 2034 ± 2 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 | 0.0724 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for all reflections | 0.0851 |
| Weighted residual factors for significantly intense reflections | 0.0717 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0185 |
| 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. |
7027780.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. |
7027780.cif |
| 95780 | 2014-01-28 | cif/ Adding structures of 7027779, 7027780, 7027781 via cif-deposit CGI script. |
7027780.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.