Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229961
Preview
| Coordinates | 2229961.cif |
|---|---|
| Structure factors | 2229961.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(4'-hydroxybiphenyl-4-carboxylato-κ<i>O</i>^1^)(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')zinc |
|---|---|
| Formula | C38 H26 N2 O6 Zn |
| Calculated formula | C38 H26 N2 O6 Zn |
| SMILES | c1(ccc(cc1)c1ccc(O)cc1)C(=O)O[Zn]1([n]2c3c4[n]1cccc4ccc3ccc2)OC(=O)c1ccc(cc1)c1ccc(O)cc1 |
| Title of publication | Bis(4'-hydroxybiphenyl-4-carboxylato-κ<i>O</i>^1^)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc |
| Authors of publication | Wu, Wei-Ping; Wang, Jun; Lu, Lu; He, Xi-Yang; Zou, Li-Ke |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | m568 |
| a | 15.378 ± 0.008 Å |
| b | 10.616 ± 0.005 Å |
| c | 17.816 ± 0.009 Å |
| α | 90° |
| β | 90.702 ± 0.009° |
| γ | 90° |
| Cell volume | 2908 ± 3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0361 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0879 |
| Weighted residual factors for all reflections included in the refinement | 0.0924 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| 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. |
2229961.cif 2229961.hkl |
| 181220 | 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 2/22/99. |
2229961.cif 2229961.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. |
2229961.cif 2229961.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229961.cif 2229961.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. | 2229961.cif 2229961.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229961.cif 2229961.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2229961.cif 2229961.hkl |
| 20017 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2229961 via cif-deposit CGI script. |
2229961.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.