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Information card for entry 2232815
Preview
| Coordinates | 2232815.cif |
|---|---|
| Structure factors | 2232815.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(valinato- κ^2^<i>N</i>,<i>O</i>)copper(II) nitrate dihydrate |
|---|---|
| Formula | C17 H24 Cu N4 O8 |
| Calculated formula | C17 H24 Cu N4 O8 |
| SMILES | c1ccc2c3[n]1[Cu]1([n]4cccc(cc2)c34)([OH2])[NH2]C(C(=O)O1)C(C)C.N(=O)(=O)[O-].O.O |
| Title of publication | Aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(valinato-κ^2^<i>N</i>,<i>O</i>)copper(II) nitrate dihydrate |
| Authors of publication | Tovar-Tovar, Araceli; García-Ramos, Juan-Carlos; Flores-Alamo, Marcos; Ruiz-Azuara, Lena |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | m1796 - m1797 |
| a | 7.902 ± 0.0019 Å |
| b | 9.61 ± 0.003 Å |
| c | 14.327 ± 0.004 Å |
| α | 81.89 ± 0.03° |
| β | 75.04 ± 0.02° |
| γ | 87.92 ± 0.02° |
| Cell volume | 1040.6 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0493 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0881 |
| Weighted residual factors for all reflections included in the refinement | 0.0941 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| 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. |
2232815.cif 2232815.hkl |
| 181250 | 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 2/23/28. |
2232815.cif 2232815.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. |
2232815.cif 2232815.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232815.cif 2232815.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. | 2232815.cif 2232815.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232815.cif 2232815.hkl |
| 31694 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232815 via cif-deposit CGI script. |
2232815.cif |
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Users of the data should acknowledge the original authors of the
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