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Information card for entry 2227392
Preview
| Coordinates | 2227392.cif |
|---|---|
| Structure factors | 2227392.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[μ-2-(4-hydroxyphenyl)acetato]- κ^3^<i>O</i>,<i>O</i>':<i>O</i>;κ^3^<i>O</i>:<i>O</i>,<i>O</i>'- bis{aqua(4,4'-bipyridine-κ<i>N</i>)bis[2-(4-hydroxyphenyl)acetato- κ^2^<i>O</i>,<i>O</i>']gadolinium(III)} monohydrate |
|---|---|
| Formula | C68 H64 Gd2 N4 O21 |
| Calculated formula | C68 H64 Gd2 N4 O21 |
| SMILES | [Gd]1234([O]=C(O1)Cc1ccc(O)cc1)([OH2])([O]=C(O2)Cc1ccc(O)cc1)([O]=C([O]3[Gd]123([OH2])([O]4C(=[O]1)Cc1ccc(O)cc1)([O]=C(O2)Cc1ccc(O)cc1)([O]=C(O3)Cc1ccc(O)cc1)[n]1ccc(cc1)c1ccncc1)Cc1ccc(O)cc1)[n]1ccc(cc1)c1ccncc1.O |
| Title of publication | Bis[μ-2-(4-hydroxyphenyl)acetato]-κ^3^<i>O</i>,<i>O</i>':<i>O</i>;κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis{aqua(4,4'-bipyridine-κ<i>N</i>)bis[2-(4-hydroxyphenyl)acetato-κ^2^<i>O</i>,<i>O</i>']gadolinium(III)} monohydrate |
| Authors of publication | Liu, Jia-Lu; Liu, Jian-Feng; Zhao, Guo-Liang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | m1428 - m1429 |
| a | 11.7436 ± 0.0001 Å |
| b | 16.2654 ± 0.0002 Å |
| c | 18.4311 ± 0.0002 Å |
| α | 83.52 ± 0.01° |
| β | 72.11 ± 0.01° |
| γ | 71.1 ± 0.01° |
| Cell volume | 3169.4 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0259 |
| Residual factor for significantly intense reflections | 0.0199 |
| Weighted residual factors for significantly intense reflections | 0.0455 |
| Weighted residual factors for all reflections included in the refinement | 0.0477 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2227392.cif 2227392.hkl |
| 181194 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/73. |
2227392.cif 2227392.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227392.cif 2227392.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227392.cif 2227392.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. | 2227392.cif 2227392.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227392.cif 2227392.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227392.cif 2227392.hkl |
| 4429 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227392 via cif-deposit CGI script. |
2227392.cif |
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