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Information card for entry 2235600
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| Coordinates | 2235600.cif |
|---|---|
| Structure factors | 2235600.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tris(5,6-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) bis(hexafluoridophosphate) acetonitrile monosolvate |
|---|---|
| Formula | C44 H39 Cu F12 N7 P2 |
| Calculated formula | C44 H39 Cu F12 N7 P2 |
| SMILES | c1ccc2c(c(c3ccc[n]4c3c2[n]1[Cu]124([n]3cccc4c(c(c5ccc[n]1c5c34)C)C)[n]1cccc3c(c(c4ccc[n]2c4c13)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC |
| Title of publication | Tris(5,6-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) bis(hexafluoridophosphate) acetonitrile monosolvate |
| Authors of publication | Toledano-Magaña, Yanis; García-Ramos, Juan-Carlos; García-Manrique, Consuelo; Flores-Alamo, Marcos; Ruiz-Azuara, Lena |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | m987 - m988 |
| a | 9.8566 ± 0.0003 Å |
| b | 19.9317 ± 0.0007 Å |
| c | 22.1822 ± 0.0006 Å |
| α | 90° |
| β | 93.603 ± 0.003° |
| γ | 90° |
| Cell volume | 4349.3 ± 0.2 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0654 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.0911 |
| Weighted residual factors for all reflections included in the refinement | 0.0965 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.917 |
| 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. |
2235600.cif 2235600.hkl |
| 181278 | 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 2/23/56. |
2235600.cif 2235600.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. |
2235600.cif 2235600.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235600.cif 2235600.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. | 2235600.cif 2235600.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235600.cif 2235600.hkl |
| 64071 | 2012-08-11 | cif/ Adding structures of 2235600 via cif-deposit CGI script. |
2235600.cif |
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Users of the data should acknowledge the original authors of the
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