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Information card for entry 7204823
Preview
| Coordinates | 7204823.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H44 Cu F12 N4 P2 S4 |
|---|---|
| Calculated formula | C48 H44 Cu F12 N4 P2 S4 |
| SMILES | c1(ccccc1)S(c1ccccc1)=[NH][Cu]([NH]=S(c1ccccc1)c1ccccc1)([NH]=S(c1ccccc1)c1ccccc1)[NH]=S(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Concomitant polymorphism of [Cu(Ph2SNH)4][PF6]2 |
| Authors of publication | Holmes, Kathryn E.; Kelly, Paul F.; Elsegood, Mark R. J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 13 |
| Pages of publication | 56 |
| a | 8.8849 ± 0.0007 Å |
| b | 10.8557 ± 0.0009 Å |
| c | 13.312 ± 0.0011 Å |
| α | 91.398 ± 0.002° |
| β | 103.569 ± 0.002° |
| γ | 92.897 ± 0.002° |
| Cell volume | 1245.66 ± 0.18 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0425 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0764 |
| Weighted residual factors for all reflections included in the refinement | 0.0823 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7204823.cif |
| 180379 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/48. |
7204823.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7204823.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204823.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7204823.cif |
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Users of the data should acknowledge the original authors of the
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