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Information card for entry 2228105
Preview
| Coordinates | 2228105.cif |
|---|---|
| Structure factors | 2228105.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(4-methoxybenzoato)-κ^2^<i>O</i>,<i>O</i>';κ<i>O</i>-bis(nicotinamide- κ<i>N</i>^1^)zinc(II) |
|---|---|
| Formula | C28 H26 N4 O8 Zn |
| Calculated formula | C28 H26 N4 O8 Zn |
| SMILES | [Zn]1([O]=C(O1)c1ccc(OC)cc1)(OC(=O)c1ccc(OC)cc1)([n]1cc(ccc1)C(=O)N)[n]1cc(ccc1)C(=O)N |
| Title of publication | Bis(4-methoxybenzoato)-κ^2^<i>O</i>,<i>O</i>';κ<i>O</i>-bis(nicotinamide-κ<i>N</i>^1^)zinc(II) |
| Authors of publication | Hökelek, Tuncer; Saka, Güner; Tercan, Barış; Tenlik, Erdinç; Necefoğlu, Hacali |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | m1135 - m1136 |
| a | 10.6828 ± 0.0002 Å |
| b | 16.623 ± 0.0003 Å |
| c | 23.8011 ± 0.0004 Å |
| α | 77.05 ± 0.002° |
| β | 85.654 ± 0.003° |
| γ | 78.526 ± 0.002° |
| Cell volume | 4034.63 ± 0.13 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 | 0.0611 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0832 |
| Weighted residual factors for all reflections included in the refinement | 0.0915 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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. |
2228105.cif 2228105.hkl |
| 181202 | 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 2/22/81. |
2228105.cif 2228105.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. |
2228105.cif 2228105.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228105.cif 2228105.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. | 2228105.cif 2228105.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228105.cif 2228105.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2228105.cif 2228105.hkl |
| 5142 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2228105 via cif-deposit CGI script. |
2228105.cif |
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