Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2225728
Preview
| Coordinates | 2225728.cif |
|---|---|
| Structure factors | 2225728.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tetrakis(μ-4-methylbenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(<i>N</i>,<i>N</i>- diethylnicotinamide-κ<i>N</i>^1^)zinc(II)] |
|---|---|
| Formula | C52 H56 N4 O10 Zn2 |
| Calculated formula | C52 H56 N4 O10 Zn2 |
| SMILES | C1(c2ccc(cc2)C)=[O][Zn]23([O]=C(c4ccc(cc4)C)O[Zn]([n]4cccc(c4)C(=O)N(CC)CC)(O1)([O]=C(c1ccc(cc1)C)O2)[O]=C(O3)c1ccc(cc1)C)[n]1cccc(c1)C(=O)N(CC)CC |
| Title of publication | Tetrakis(μ-4-methylbenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>^1^)zinc(II)] |
| Authors of publication | Necefoğlu, Hacali; Çimen, Efdal; Tercan, Barış; Dal, Hakan; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | m485 - m486 |
| a | 9.8603 ± 0.0002 Å |
| b | 10.5272 ± 0.0002 Å |
| c | 12.3514 ± 0.0003 Å |
| α | 97.346 ± 0.003° |
| β | 93.525 ± 0.003° |
| γ | 106.342 ± 0.005° |
| Cell volume | 1213.78 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0274 |
| Residual factor for significantly intense reflections | 0.0243 |
| Weighted residual factors for significantly intense reflections | 0.0634 |
| Weighted residual factors for all reflections included in the refinement | 0.0648 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| 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. |
2225728.cif 2225728.hkl |
| 181178 | 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 2/22/57. |
2225728.cif 2225728.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. |
2225728.cif 2225728.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225728.cif 2225728.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. | 2225728.cif 2225728.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225728.cif 2225728.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2225728.cif 2225728.hkl |
| 1144 | 2010-05-03 | cif/2/ Adding CIFs from Acta-Cryst-E-2010_04/ deposition. |
2225728.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.