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Information card for entry 2236495
Preview
| Coordinates | 2236495.cif |
|---|---|
| Structure factors | 2236495.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (Nitrato-κ<i>O</i>)tris[tris(4-fluorophenyl)phosphane-κ<i>P</i>]copper(I) |
|---|---|
| Formula | C54 H36 Cu F9 N O3 P3 |
| Calculated formula | C54 H36 Cu F9 N O3 P3 |
| SMILES | c1(ccc(cc1)F)[P](c1ccc(cc1)F)(c1ccc(cc1)F)[Cu](ON(=O)=O)([P](c1ccc(cc1)F)(c1ccc(cc1)F)c1ccc(cc1)F)[P](c1ccc(cc1)F)(c1ccc(cc1)F)c1ccc(cc1)F |
| Title of publication | (Nitrato-κ<i>O</i>)tris[tris(4-fluorophenyl)phosphane-κ<i>P</i>]copper(I) |
| Authors of publication | Hill, Tania N.; Roodt, Andreas |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | m1396 - m1397 |
| a | 9.3861 ± 0.0003 Å |
| b | 12.2552 ± 0.0004 Å |
| c | 21.482 ± 0.0007 Å |
| α | 85.274 ± 0.002° |
| β | 86.843 ± 0.001° |
| γ | 74.954 ± 0.001° |
| Cell volume | 2376.76 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 significantly intense reflections | 0.0346 |
| Weighted residual factors for all reflections included in the refinement | 0.0846 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236495.cif 2236495.hkl |
| 181286 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/64. |
2236495.cif 2236495.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236495.cif 2236495.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236495.cif 2236495.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236495.cif 2236495.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236495.cif 2236495.hkl |
| 70071 | 2012-12-21 | cif/ Adding structures of 2236495 via cif-deposit CGI script. |
2236495.cif |
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Users of the data should acknowledge the original authors of the
structural data.