Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2231140
Preview
| Coordinates | 2231140.cif |
|---|---|
| Structure factors | 2231140.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tetrakis(μ-4-<i>tert</i>-butylbenzoato)- 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[aquabis(4-<i>tert</i>-butylbenzoato- κ^2^<i>O</i>,<i>O</i>')(4-<i>tert</i>-butylbenzoic acid-κ<i>O</i>)praseodymium(III)] |
|---|---|
| Formula | C88 H110 O18 Pr2 |
| Calculated formula | C88 H110 O18 Pr2 |
| SMILES | [Pr]12345([O]=C(O)c6ccc(cc6)C(C)(C)C)(OC(=[O]1)c1ccc(cc1)C(C)(C)C)([O]=C([O]2[Pr]12(OC(=[O]3)c3ccc(cc3)C(C)(C)C)([O]4C(=[O]1)c1ccc(cc1)C(C)(C)C)(OC(=[O]5)c1ccc(cc1)C(C)(C)C)([O]=C(O2)c1ccc(cc1)C(C)(C)C)([O]=C(O)c1ccc(cc1)C(C)(C)C)[OH2])c1ccc(cc1)C(C)(C)C)[OH2] |
| Title of publication | Tetrakis(μ-4-<i>tert</i>-butylbenzoato)-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[aquabis(4-<i>tert</i>-butylbenzoato-κ^2^<i>O</i>,<i>O</i>')(4-<i>tert</i>-butylbenzoic acid-κ<i>O</i>)praseodymium(III)] |
| Authors of publication | Dai, Jun; Pan, Rong-Kun; Yang, Juan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | m1160 - m1161 |
| a | 35.194 ± 0.006 Å |
| b | 9.3857 ± 0.0018 Å |
| c | 27.956 ± 0.005 Å |
| α | 90° |
| β | 107.073 ± 0.004° |
| γ | 90° |
| Cell volume | 8827 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1102 |
| Residual factor for significantly intense reflections | 0.0732 |
| Weighted residual factors for significantly intense reflections | 0.1804 |
| Weighted residual factors for all reflections included in the refinement | 0.2062 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| 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. |
2231140.cif 2231140.hkl |
| 181233 | 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 2/23/11. |
2231140.cif 2231140.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. |
2231140.cif 2231140.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231140.cif 2231140.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. | 2231140.cif 2231140.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231140.cif 2231140.hkl |
| 27048 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231140 via cif-deposit CGI script. |
2231140.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.