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Information card for entry 2231525
Preview
| Coordinates | 2231525.cif |
|---|---|
| Structure factors | 2231525.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tetrakis(μ-2-phenoxypropionato)-κ^3^<i>O</i>,<i>O</i>':<i>O</i>'; κ^3^<i>O</i>:<i>O</i>,<i>O</i>',κ^4^<i>O</i>:<i>O</i>'- bis[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(2- phenoxypropionato-κ^2^<i>O</i>,<i>O</i>')praseodymium(III)] |
|---|---|
| Formula | C78 H70 N4 O18 Pr2 |
| Calculated formula | C78 H70 N4 O18 Pr2 |
| SMILES | C1([C@H](C)Oc2ccccc2)=[O][Pr]23456([n]7cccc8ccc9ccc[n]2c9c78)(O1)[O]=C([O]3[Pr]123([n]7cccc8ccc9ccc[n]1c9c78)([O]=C([C@@H](C)Oc1ccccc1)O2)([O]=C([O]43)[C@@H](Oc1ccccc1)C)([O]=C(O6)[C@@H](Oc1ccccc1)C)OC(=[O]5)[C@H](Oc1ccccc1)C)[C@H](Oc1ccccc1)C |
| Title of publication | Tetrakis(μ-2-phenoxypropionato)-κ^3^<i>O</i>,<i>O</i>':<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>',κ^4^<i>O</i>:<i>O</i>'-bis[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(2-phenoxypropionato-κ^2^<i>O</i>,<i>O</i>')praseodymium(III)] |
| Authors of publication | Shen, Jin-Bei; Liu, Jia-Lu; Zhao, Guo-Liang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | m1321 |
| a | 11.5142 ± 0.0002 Å |
| b | 25.8845 ± 0.0004 Å |
| c | 13.9275 ± 0.0002 Å |
| α | 90° |
| β | 120.204 ± 0.001° |
| γ | 90° |
| Cell volume | 3587.41 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0291 |
| Residual factor for significantly intense reflections | 0.0222 |
| Weighted residual factors for significantly intense reflections | 0.0484 |
| Weighted residual factors for all reflections included in the refinement | 0.0508 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
2231525.cif 2231525.hkl |
| 181237 | 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 2/23/15. |
2231525.cif 2231525.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. |
2231525.cif 2231525.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231525.cif 2231525.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. | 2231525.cif 2231525.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231525.cif 2231525.hkl |
| 27654 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231525 via cif-deposit CGI script. |
2231525.cif |
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