Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7009787
Preview
| Coordinates | 7009787.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H53 B Cu N8 P |
|---|---|
| Calculated formula | C34 H53 B Cu N8 P |
| SMILES | [Cu]1([P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)[n]2n([B](n3[n]1c(cc3)C)(n1nc(cc1)C)n1nc(cc1)C)ccc2C |
| Title of publication | Synthesis, spectroscopic characterization, and structural systematics of new triorganophosphinecopper(I) poly(pyrazol-1-yl)borate complexes † |
| Authors of publication | Pellei, Maura; Pettinari, Claudio; Santini, Carlo; Skelton, Brian W.; Somers, Neil; White, Allan H. |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2000 |
| Journal issue | 19 |
| Pages of publication | 3416 |
| a | 12.736 ± 0.002 Å |
| b | 15.229 ± 0.002 Å |
| c | 18.834 ± 0.002 Å |
| α | 90° |
| β | 105.386 ± 0.002° |
| γ | 90 ± 3° |
| Cell volume | 3522.1 ± 0.8 Å3 |
| Cell temperature | 153 K |
| Ambient diffraction temperature | 153 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 | 0.061 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for all reflections | 0.048 |
| Weighted residual factors for all reflections included in the refinement | 0.046 |
| Goodness-of-fit parameter for all reflections | 1.369 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.51 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7009787.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7009787.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7009787.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7009787.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7009787.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.