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Information card for entry 2232161
Preview
| Coordinates | 2232161.cif |
|---|---|
| Structure factors | 2232161.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diaquabis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium sulfate hexahydrate |
|---|---|
| Formula | C24 H32 Cd N4 O12 S |
| Calculated formula | C24 H32 Cd N4 O12 S |
| SMILES | [Cd]12([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3ccc4ccc[n]2c4c13)([OH2])[OH2].[O-]S(=O)(=O)[O-].O.O.O.O.O.O |
| Title of publication | Diaquabis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium sulfate hexahydrate |
| Authors of publication | Zhong, Kai-Long |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | m1609 - m1610 |
| a | 10.344 ± 0.002 Å |
| b | 12.086 ± 0.002 Å |
| c | 13.331 ± 0.003 Å |
| α | 71.54 ± 0.03° |
| β | 88.37 ± 0.03° |
| γ | 69.37 ± 0.03° |
| Cell volume | 1473 ± 0.7 Å3 |
| Cell temperature | 223.15 K |
| Ambient diffraction temperature | 223.15 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0512 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0768 |
| Weighted residual factors for all reflections included in the refinement | 0.0815 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
2232161.cif 2232161.hkl |
| 181243 | 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 2/23/21. |
2232161.cif 2232161.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2232161.cif 2232161.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232161.cif 2232161.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. | 2232161.cif 2232161.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232161.cif 2232161.hkl |
| 30805 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232161 via cif-deposit CGI script. |
2232161.cif |
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Users of the data should acknowledge the original authors of the
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