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Information card for entry 2232653
Preview
| Coordinates | 2232653.cif |
|---|---|
| Structure factors | 2232653.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[(1-vinyl-1<i>H</i>-imidazol-2-yl-κ<i>N</i>^3^)methanamine- κ<i>N</i>]copper(II) bis(hexafluoridophosphate) |
|---|---|
| Formula | C12 H18 Cu F12 N6 P2 |
| Calculated formula | C12 H18 Cu F12 N6 P2 |
| SMILES | [P](F)(F)(F)(F)(F)[F-].[Cu]12([n]3c(C[NH2]1)n(cc3)C=C)[n]1c(C[NH2]2)n(cc1)C=C.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Bis[(1-vinyl-1<i>H</i>-imidazol-2-yl-κ<i>N</i>^3^)methanamine-κ<i>N</i>]copper(II) bis(hexafluoridophosphate) |
| Authors of publication | Schiller, Alexander; Scopelliti, Rosario; Imhof, Wolfgang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | m1845 |
| a | 11.543 ± 0.002 Å |
| b | 12.282 ± 0.002 Å |
| c | 8.2793 ± 0.0014 Å |
| α | 90° |
| β | 96.476 ± 0.015° |
| γ | 90° |
| Cell volume | 1166.3 ± 0.3 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 2 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 | 0.0663 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1146 |
| Weighted residual factors for all reflections included in the refinement | 0.1232 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.974 |
| 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. |
2232653.cif 2232653.hkl |
| 181248 | 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 2/23/26. |
2232653.cif 2232653.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. |
2232653.cif 2232653.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232653.cif 2232653.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. | 2232653.cif 2232653.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232653.cif 2232653.hkl |
| 31529 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232653 via cif-deposit CGI script. |
2232653.cif |
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Users of the data should acknowledge the original authors of the
structural data.