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Information card for entry 7008620
Preview
| Coordinates | 7008620.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Tris(triphenylphosphine)(acetonitrile)copper(I) tetrafluoroborate |
|---|---|
| Formula | C56 H48 B Cu F4 N P3 |
| Calculated formula | C56 H48 B Cu F4 N P3 |
| SMILES | [Cu]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[N]#CC.[B](F)(F)(F)[F-] |
| Title of publication | Structural and solid state 31P NMR studies of the four-coordinate copper(I) complexes [Cu(PPh3)3X] and [Cu(PPh3)3(CH3CN)]X. |
| Authors of publication | Hanna, John V.; Boyd, Sue E.; Healy, Peter C.; Bowmaker, Graham A.; Skelton, Brian W.; White, Allan H. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2005 |
| Journal issue | 15 |
| Pages of publication | 2547 - 2556 |
| a | 17.73 ± 0.001 Å |
| b | 22.28 ± 0.001 Å |
| c | 24.185 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 9553.7 ± 0.8 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 7 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.079 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for all reflections | 0.074 |
| Weighted residual factors for all reflections included in the refinement | 0.064 |
| Goodness-of-fit parameter for all reflections | 1.011 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
7008620.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7008620.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7008620.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7008620.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7008620.cif |
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