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Information card for entry 2233879
Preview
| Coordinates | 2233879.cif |
|---|---|
| Structure factors | 2233879.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[[aqua(1<i>H</i>-imidazol[4,5-<i>f</i>][1,10]phenanthroline- κ^2^<i>N</i>^6^,<i>N</i>^7^)cadmium]bis(μ-pyridine-2,3-dicarboxylato)- κ^3^<i>N</i>,<i>O</i>^2^:<i>O</i>^3^;κ^3^<i>O</i>^3^:<i>N</i>,<i>O</i>^2^] |
|---|---|
| Formula | C40 H26 Cd2 N10 O10 |
| Calculated formula | C40 H26 Cd2 N10 O10 |
| SMILES | c12c3[n]4cccc3c3c(c1ccc[n]2[Cd]124([OH2])[n]4c(c(ccc4)C(=O)O[Cd]45([n]6c7c8c(ccc[n]48)c4c(c7ccc6)nc[nH]4)([n]4c(c(ccc4)C(=O)O2)C(=O)O5)[OH2])C(=O)O1)nc[nH]3 |
| Title of publication | Bis[[aqua(1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline-κ^2^<i>N</i>^6^,<i>N</i>^7^)cadmium]bis(μ-pyridine-2,3-dicarboxylato)-κ^3^<i>N</i>,<i>O</i>^2^:<i>O</i>^3^;κ^3^<i>O</i>^3^:<i>N</i>,<i>O</i>^2^] |
| Authors of publication | Chen, Li-Juan; Yang, Ming-Xing; Huang, Hua; Chen, Xiao-Hua; Lin, Shen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | m301 |
| a | 7.474 ± 0.004 Å |
| b | 10.214 ± 0.005 Å |
| c | 12.641 ± 0.007 Å |
| α | 80.333 ± 0.006° |
| β | 72.974 ± 0.005° |
| γ | 80.17 ± 0.005° |
| Cell volume | 902 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0353 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0815 |
| Weighted residual factors for all reflections included in the refinement | 0.0844 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| 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. |
2233879.cif 2233879.hkl |
| 181260 | 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 2/23/38. |
2233879.cif 2233879.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. |
2233879.cif 2233879.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233879.cif 2233879.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. | 2233879.cif 2233879.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233879.cif 2233879.hkl |
| 51131 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233879 via cif-deposit CGI script. |
2233879.cif |
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